10-(chloromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

• ChemBase ID: 121703
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: n12c(=O)c(cc3c1c(CC2)ccc3)CCl
• Canonical SMILES: ClCc1cc2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C12H10ClNO/c13-7-10-6-9-3-1-2-8-4-5-14(11(8)9)12(10)15/h1-3,6H,4-5,7H2
• InChIKey: JSBNIUVFFXBMMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(chloromethyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-11-one
• IUPAC Traditional name: 10-(chloromethyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-11-one
• Synonyms: 5-(chloromethyl)-1H-pyrrolo[3,2,1-ij]quinolin-4(2H)-one

Database IDs

• PubChem SID: 162216056
• PubChem CID: 2772407

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9704679
• LogD (pH = 7.4): 1.970468
• Log P: 1.9704682
• Molar Refractivity: 60.8875 cm^3
• Polarizability: 22.763384 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true