N-(2-nitrophenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 258734
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: [N+](=O)(c1c(NC(=O)N2CCCC2)cccc1)[O-]
• Canonical SMILES: O=C(N1CCCC1)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O3/c15-11(13-7-3-4-8-13)12-9-5-1-2-6-10(9)14(16)17/h1-2,5-6H,3-4,7-8H2,(H,12,15)
• InChIKey: GVXZLOXHFCMWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-nitrophenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(2-nitrophenyl)pyrrolidine-1-carboxamide
• Synonyms: N-(2-nitrophenyl)pyrrolidine-1-carboxamide

Database IDs

• MDL Number: MFCD11728278
• PubChem SID: 164314644
• PubChem CID: 31680804

CALCULATED PROPERTIES

• Acid pKa: 11.119294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6705434
• LogD (pH = 7.4): 1.6704657
• Log P: 1.6705444
• Molar Refractivity: 64.2568 cm^3
• Polarizability: 23.061659 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.682

Product Information

• Purity: 95%