1-(4-chloro-3-nitrobenzoyl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 81491
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)N1CC=CCC1)Cl)[O-]
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)N1CCC=CC1
• InChI: InChI=1S/C12H11ClN2O3/c13-10-5-4-9(8-11(10)15(17)18)12(16)14-6-2-1-3-7-14/h1-2,4-5,8H,3,6-7H2
• InChIKey: ZVNASUWTQTXPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrobenzoyl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-(4-chloro-3-nitrobenzoyl)-3,6-dihydro-2H-pyridine
• Synonyms: (4-chloro-3-nitrophenyl)(1,2,3,6-tetrahydropyridin-1-yl)methanone

Database IDs

• MDL Number: MFCD00121837
• PubChem SID: 162068610
• PubChem CID: 2777387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4596186
• LogD (pH = 7.4): 2.459619
• Log P: 2.459619
• Molar Refractivity: 70.1639 cm^3
• Polarizability: 25.252039 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true