2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylic acid

• ChemBase ID: 236713
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: N12C(=O)C(=O)c3c1c(cc(c3)C(=O)O)CCC2
• Canonical SMILES: OC(=O)c1cc2CCCN3c2c(c1)C(=O)C3=O
• InChI: InChI=1S/C12H9NO4/c14-10-8-5-7(12(16)17)4-6-2-1-3-13(9(6)8)11(10)15/h4-5H,1-3H2,(H,16,17)
• InChIKey: UEHSGBUGTHYKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-triene-6-carboxylic acid
• IUPAC Traditional name: 2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-triene-6-carboxylic acid
• Synonyms: 1,2-dioxo-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline-8-carboxylic acid

Database IDs

• MDL Number: MFCD22369841
• PubChem SID: 164292623
• PubChem CID: 71755764

CALCULATED PROPERTIES

• Log P: 0.9576497
• Molar Refractivity: 58.7577 cm^3
• Polarizability: 21.738796 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.9288316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62026834
• LogD (pH = 7.4): -2.2408075

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.114

Product Information

• Purity: 95%