N-(4-chloro-3-nitrophenyl)piperidine-1-carboxamide

• ChemBase ID: 83090
• Molecular Formular: C12H14ClN3O3
• Molecular Mass: 283.71086
• Monoisotopic Mass: 283.072369
• SMILES: [N+](=O)(c1c(ccc(c1)NC(=O)N1CCCCC1)Cl)[O-]
• Canonical SMILES: O=C(N1CCCCC1)Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C12H14ClN3O3/c13-10-5-4-9(8-11(10)16(18)19)14-12(17)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H,14,17)
• InChIKey: VHUUZDSFAUSHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-nitrophenyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-chloro-3-nitrophenyl)piperidine-1-carboxamide
• Synonyms: N1-(4-Chloro-3-nitrophenyl)piperidine-1-carboxamide

Database IDs

• MDL Number: MFCD00126338
• PubChem SID: 162070209
• PubChem CID: 2779579

CALCULATED PROPERTIES

• Acid pKa: 12.834874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7191577
• LogD (pH = 7.4): 2.7191563
• Log P: 2.7191577
• Molar Refractivity: 73.6626 cm^3
• Polarizability: 26.85183 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful