2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid

• ChemBase ID: 56991
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1cc2c3c(c1)c(=O)c(cn3C(C2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn2C(C)Cc3c2c(c1=O)ccc3
• InChI: InChI=1S/C13H11NO3/c1-7-5-8-3-2-4-9-11(8)14(7)6-10(12(9)15)13(16)17/h2-4,6-7H,5H2,1H3,(H,16,17)
• InChIKey: WTGRJHKPPOBGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid; 2-methyl-9-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
• IUPAC Traditional name: 2-methyl-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid; 2-methyl-9-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
• Synonyms: 2-methyl-6-oxo-2,6-dihydro-1H-pyrrolo[3,2,1-ij]quinoline-5-carboxylic acid; 2-Methyl-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]-quinoline-5-carboxylic acid

Database IDs

• MDL Number: MFCD11695590
• PubChem SID: 162061754
• PubChem CID: 20549780

CALCULATED PROPERTIES

• Acid pKa: 6.131539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7384268
• LogD (pH = 7.4): 0.5406858
• Log P: 1.829569
• Molar Refractivity: 63.0562 cm^3
• Polarizability: 23.163593 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds