ChemFOnt: Showing chemical card for 2H-1,4-Benzoxazin-3(4H)-one (CFc000282587)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:05 UTC

Chemfont ID

CFc000282587

Molecule Identification

Common Name

2H-1,4-Benzoxazin-3(4H)-one

Definition

2h-1,4-benzoxazin-3(4h)-one is a member of the class of compounds known as benzoxazinones. Benzoxazinones are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. 2h-1,4-benzoxazin-3(4h)-one is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2h-1,4-benzoxazin-3(4h)-one can be found in corn, which makes 2h-1,4-benzoxazin-3(4h)-one a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₇NO₂

Average Molecular Weight

149.1467

Monoisotopic Molecular Weight

149.047678473

IUPAC Name

3,4-dihydro-2H-1,4-benzoxazin-3-one

Traditional Name

2H-1,4-benzoxazin-3(4H)-one

CAS Registry Number

None

SMILES

O=C1COC2=C(N1)C=CC=C2

InChI Identifier

InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)

InChI Key

QRCGFTXRXYMJOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazines

Sub Class

Benzoxazinones

Direct Parent

Benzoxazinones

Alternative Parents

Substituents

Benzoxazinone
Benzomorpholine
Alkyl aryl ether
Oxazinane
Benzenoid
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-6405 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303071)

Food

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.54 g/L	ALOGPS
logP	0.76	ALOGPS
logP	0.75	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.33 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	40.83 m³·mol⁻¹	ChemAxon
Polarizability	14.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303071

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007622

KNApSAcK ID

C00026498

Chemspider ID

65595

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72757

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2H-1,4-Benzoxazin-3(4H)-one (CFc000282587)

MOL for CFc000282587 (2H-1,4-Benzoxazin-3(4H)-one)

3D MOL for CFc000282587 (2H-1,4-Benzoxazin-3(4H)-one)

3D SDF for CFc000282587 (2H-1,4-Benzoxazin-3(4H)-one)

3D-SDF for CFc000282587 (2H-1,4-Benzoxazin-3(4H)-one)

PDB for CFc000282587 (2H-1,4-Benzoxazin-3(4H)-one)

3D PDB for CFc000282587 (2H-1,4-Benzoxazin-3(4H)-one)

SMILES for CFc000282587 (2H-1,4-Benzoxazin-3(4H)-one)

INCHI for CFc000282587 (2H-1,4-Benzoxazin-3(4H)-one)

Structure for CFc000282587 (2H-1,4-Benzoxazin-3(4H)-one)

3D Structure for CFc000282587 (2H-1,4-Benzoxazin-3(4H)-one)