1-(4-chloro-3-nitrophenyl)pyrrolidin-2-one

• ChemBase ID: 256970
• Molecular Formular: C10H9ClN2O3
• Molecular Mass: 240.64306
• Monoisotopic Mass: 240.03016984
• SMILES: c1([N+](=O)[O-])cc(N2C(=O)CCC2)ccc1Cl
• Canonical SMILES: O=C1CCCN1c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C10H9ClN2O3/c11-8-4-3-7(6-9(8)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2
• InChIKey: FLDGVCUKWQCKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-chloro-3-nitrophenyl)pyrrolidin-2-one
• Synonyms: 1-(4-chloro-3-nitrophenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD11099539
• PubChem SID: 164312880
• PubChem CID: 39869764

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8460541
• LogD (pH = 7.4): 1.8460541
• Log P: 1.8460541
• Molar Refractivity: 59.0617 cm^3
• Polarizability: 22.045368 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 2.707

Product Information

• Purity: 95%