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

• ChemBase ID: 12228
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: n12CCCc3cccc(c13)cc(c2=O)CCl
• Canonical SMILES: ClCc1cc2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C13H12ClNO/c14-8-11-7-10-4-1-3-9-5-2-6-15(12(9)10)13(11)16/h1,3-4,7H,2,5-6,8H2
• InChIKey: XCPNBFVIMZKMHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 849021-07-4
• MDL Number: MFCD04037905
• PubChem SID: 160975535
• PubChem CID: 2760969

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4150364
• LogD (pH = 7.4): 2.4150367
• Log P: 2.4150367
• Molar Refractivity: 65.4885 cm^3
• Polarizability: 24.60214 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false