2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid

C9H9NO3 — CID 139968439

IUPAC2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)COCN2
InChIInChI=1S/C9H9NO3/c11-9(12)6-1-2-8-7(3-6)4-13-5-10-8/h1-3,10H,4-5H2,(H,11,12)
InChIKeyQNSKOYVUKMUUMH-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.28
Rot. Bonds1

About 2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid

2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid (PubChem CID 139968439) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid
PubChem CID139968439
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)COCN2
InChIInChI=1S/C9H9NO3/c11-9(12)6-1-2-8-7(3-6)4-13-5-10-8/h1-3,10H,4-5H2,(H,11,12)
InChIKeyQNSKOYVUKMUUMH-UHFFFAOYSA-N
XLogP1.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3,4-tetrahydroquinoline-6-carboxylic acid;hydrochloride
CID 50988785
(3R)-3-amino-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
CID 131173194
2,3-dihydro-1H-indazole-5-carboxylic acid
CID 68838696
3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid
CID 169006023
(4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid
CID 131098619
3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 11389961
1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid
CID 176533475
3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid
CID 138111281
2,2-dimethyl-1,3-dihydroindole-5-carboxylic acid
CID 57324652
2,4-dihydro-1H-pyrido[4,3-d][1,3]oxazine
CID 141034032
3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid
CID 115098822
3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 135742200

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid?
The IUPAC name of 2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid (CID 139968439) is 2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid?
The canonical SMILES for 2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid is O=C(O)c1ccc2c(c1)COCN2.
What is the InChIKey of 2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid?
The InChIKey is QNSKOYVUKMUUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-9(12)6-1-2-8-7(3-6)4-13-5-10-8/h1-3,10H,4-5H2,(H,11,12).
What are the key properties of 2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid?
2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid has a molecular weight of 179.18 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 139968439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).