3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid

C10H9NO4 — CID 115096140

IUPAC3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid
SMILESCC1Nc2ccc(C(=O)O)cc2OC1=O
InChIInChI=1S/C10H9NO4/c1-5-10(14)15-8-4-6(9(12)13)2-3-7(8)11-5/h2-5,11H,1H3,(H,12,13)
InChIKeyUXNRGOFWUSNTAU-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.10
Rot. Bonds1

About 3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid

3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid (PubChem CID 115096140) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid
PubChem CID115096140
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid
SMILESCC1Nc2ccc(C(=O)O)cc2OC1=O
InChIInChI=1S/C10H9NO4/c1-5-10(14)15-8-4-6(9(12)13)2-3-7(8)11-5/h2-5,11H,1H3,(H,12,13)
InChIKeyUXNRGOFWUSNTAU-UHFFFAOYSA-N
XLogP1.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid
CID 163469810
3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 84628137
(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid
CID 94976840
2-methyl-1,3-benzodioxole-5-carboxylic acid
CID 15546141
2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid
CID 82231700
2-hydroxy-3-oxo-4H-1,4-benzoxazine-7-carboxylic acid
CID 57367173
2-methyl-1,2,3,4-tetrahydroquinoline-7-carboxylic acid
CID 86099294
(5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
CID 122440187
2-amino-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid
CID 142117161
2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid
CID 141227193
3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 84626822
3a-methyl-4-oxo-3,5,10,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepine-7-carboxylic acid
CID 66248806

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid?
The IUPAC name of 3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid (CID 115096140) is 3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid.
What is the SMILES notation for 3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid?
The canonical SMILES for 3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid is CC1Nc2ccc(C(=O)O)cc2OC1=O.
What is the InChIKey of 3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid?
The InChIKey is UXNRGOFWUSNTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-5-10(14)15-8-4-6(9(12)13)2-3-7(8)11-5/h2-5,11H,1H3,(H,12,13).
What are the key properties of 3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid?
3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid has a molecular weight of 207.19 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-3,4-dihydro-1,4-benzoxazine-7-carboxylic acid is sourced from PubChem (CID 115096140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).