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

• ChemBase ID: 251240
• Molecular Formular: C12H8ClNO
• Molecular Mass: 217.65102
• Monoisotopic Mass: 217.02944156
• SMILES: n1(c(=O)c2c3c1ccc(c3ccc2)Cl)C
• Canonical SMILES: Clc1ccc2c3c1cccc3c(=O)n2C
• InChI: InChI=1S/C12H8ClNO/c1-14-10-6-5-9(13)7-3-2-4-8(11(7)10)12(14)15/h2-6H,1H3
• InChIKey: HJOMDZUNMUCEFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-chloro-2-methyl-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-methyl-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• Synonyms: 9-chloro-2-methyl-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaen-3-one

Database IDs

• MDL Number: MFCD00604757
• PubChem SID: 164307150
• PubChem CID: 4302658

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5494723
• LogD (pH = 7.4): 2.5494723
• Log P: 2.5494723
• Molar Refractivity: 59.9044 cm^3
• Polarizability: 23.833452 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.507

Product Information

• Purity: 95%