1-(2-methyl-3-nitrophenyl)pyrrolidin-2-one

• ChemBase ID: 263916
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1(c2c(c([N+](=O)[O-])ccc2)C)C(=O)CCC1
• Canonical SMILES: O=C1CCCN1c1cccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O3/c1-8-9(12-7-3-6-11(12)14)4-2-5-10(8)13(15)16/h2,4-5H,3,6-7H2,1H3
• InChIKey: PRDYBEUZEJYYAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196198
• PubChem SID: 164319826
• PubChem CID: 13047997

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7554308
• LogD (pH = 7.4): 1.7554308
• Log P: 1.7554308
• Molar Refractivity: 59.2981 cm^3
• Polarizability: 21.83087 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.864

Product Information

• Purity: 95%