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

• ChemBase ID: 79382
• Molecular Formular: C12H9ClN2O3
• Molecular Mass: 264.66446
• Monoisotopic Mass: 264.03016984
• SMILES: n12c(=O)c(c(c3cccc(c13)CCC2)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Cl)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C12H9ClN2O3/c13-9-8-5-1-3-7-4-2-6-14(10(7)8)12(16)11(9)15(17)18/h1,3,5H,2,4,6H2
• InChIKey: XYMWRJGCVUPHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00829009
• PubChem SID: 162044145
• PubChem CID: 2775028

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8607169
• LogD (pH = 7.4): 1.8607169
• Log P: 1.8607169
• Molar Refractivity: 67.3156 cm^3
• Polarizability: 24.772577 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true