9-chloro-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one

• ChemBase ID: 230602
• Molecular Formular: C11H6ClNO
• Molecular Mass: 203.62444
• Monoisotopic Mass: 203.0137915
• SMILES: c1(=O)[nH]c2c3c1cccc3c(cc2)Cl
• Canonical SMILES: Clc1ccc2c3c1cccc3c(=O)[nH]2
• InChI: InChI=1S/C11H6ClNO/c12-8-4-5-9-10-6(8)2-1-3-7(10)11(14)13-9/h1-5H,(H,13,14)
• InChIKey: TXNIKIHGOHARLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-chloro-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• IUPAC Traditional name: 9-chloro-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• Synonyms: 6-Chloro-1H-benzo[cd]indol-2-one

Database IDs

• CAS Number: 24950-30-9
• MDL Number: MFCD00578739
• PubChem SID: 164286512
• PubChem CID: 854231

CALCULATED PROPERTIES

• Acid pKa: 10.192801
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6853979
• LogD (pH = 7.4): 2.6847417
• Log P: 2.6854062
• Molar Refractivity: 56.7885 cm^3
• Polarizability: 21.990088 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.788

Product Information

• Purity: 95%