2-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)benzoic acid

C17H13NO5 — CID 725103

IUPAC2-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)benzoic acid
SMILESCN1C(=O)COc2ccc(C(=O)c3ccccc3C(=O)O)cc21
InChIInChI=1S/C17H13NO5/c1-18-13-8-10(6-7-14(13)23-9-15(18)19)16(20)11-4-2-3-5-12(11)17(21)22/h2-8H,9H2,1H3,(H,21,22)
InChIKeySHHVXFHDYMDPEM-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.97
Rot. Bonds3

About 2-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)benzoic acid

2-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)benzoic acid (PubChem CID 725103) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)benzoic acid
PubChem CID725103
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name2-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)benzoic acid
SMILESCN1C(=O)COc2ccc(C(=O)c3ccccc3C(=O)O)cc21
InChIInChI=1S/C17H13NO5/c1-18-13-8-10(6-7-14(13)23-9-15(18)19)16(20)11-4-2-3-5-12(11)17(21)22/h2-8H,9H2,1H3,(H,21,22)
InChIKeySHHVXFHDYMDPEM-UHFFFAOYSA-N
XLogP1.97
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)benzoic acid?
The IUPAC name of 2-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)benzoic acid (CID 725103) is 2-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)benzoic acid.
What is the SMILES notation for 2-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)benzoic acid?
The canonical SMILES for 2-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)benzoic acid is CN1C(=O)COc2ccc(C(=O)c3ccccc3C(=O)O)cc21.
What is the InChIKey of 2-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)benzoic acid?
The InChIKey is SHHVXFHDYMDPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-18-13-8-10(6-7-14(13)23-9-15(18)19)16(20)11-4-2-3-5-12(11)17(21)22/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 2-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)benzoic acid?
2-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)benzoic acid has a molecular weight of 311.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)benzoic acid is sourced from PubChem (CID 725103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).