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

• ChemBase ID: 83092
• Molecular Formular: C11H12ClN3O3
• Molecular Mass: 269.68428
• Monoisotopic Mass: 269.05671894
• SMILES: [N+](=O)(c1c(ccc(c1)NC(=O)N1CCCC1)Cl)[O-]
• Canonical SMILES: O=C(N1CCCC1)Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C11H12ClN3O3/c12-9-4-3-8(7-10(9)15(17)18)13-11(16)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,13,16)
• InChIKey: WKMMWRRSJDQRNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00126342
• PubChem SID: 162070211
• PubChem CID: 2779583

CALCULATED PROPERTIES

• Acid pKa: 12.834867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.274589
• LogD (pH = 7.4): 2.2745876
• Log P: 2.274589
• Molar Refractivity: 69.0616 cm^3
• Polarizability: 25.029955 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true