11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde

• ChemBase ID: 10146
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: c1cc2c3c(c1)cc(c(=O)n3CC2)C=O
• Canonical SMILES: O=Cc1cc2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C12H9NO2/c14-7-10-6-9-3-1-2-8-4-5-13(11(8)9)12(10)15/h1-3,6-7H,4-5H2
• InChIKey: BHQKLXHVZPNJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde; 11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde
• IUPAC Traditional name: 11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde; 11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde
• Synonyms: 4-oxo-2,4-dihydro-1H-pyrrolo[3,2,1-ij]quinoline-5-carbaldehyde; 1,2-Dihydro-4-oxo-pyrrolo[3,2,1-ij]-quinoline-5-carboxaldehyde; 1,2-Dihydro-4-oxopyrrolo[3,2,1-ij]quinoline-5-carboxaldehyde

Database IDs

• CAS Number: 386715-47-5
• MDL Number: MFCD01567793
• PubChem SID: 160973453
• PubChem CID: 2736146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.92972374
• LogD (pH = 7.4): 0.92972374
• Log P: 0.92972374
• Molar Refractivity: 56.8536 cm^3
• Polarizability: 21.014692 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds