4-chloro-3-iodo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase ID: 85284
• Molecular Formular: C12H9ClINO
• Molecular Mass: 345.56343
• Monoisotopic Mass: 344.94173959
• SMILES: n12c(=O)c(c(c3cccc(c13)CCC2)Cl)I
• Canonical SMILES: Clc1c(I)c(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C12H9ClINO/c13-9-8-5-1-3-7-4-2-6-15(11(7)8)12(16)10(9)14/h1,3,5H,2,4,6H2
• InChIKey: XIVSDVIMNJNAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-iodo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC Traditional name: 4-chloro-3-iodo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one
• Synonyms: 7-chloro-6-iodo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

Database IDs

• MDL Number: MFCD01566976
• PubChem SID: 162072400
• PubChem CID: 2785438

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0854142
• LogD (pH = 7.4): 3.0854142
• Log P: 3.0854142
• Molar Refractivity: 74.3709 cm^3
• Polarizability: 27.862877 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true