(2E)-2-[(3-nitrophenyl)methylidene]cyclopentan-1-one

• ChemBase ID: 253236
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: [N+](=O)(c1cc(/C=C\2/C(=O)CCC2)ccc1)[O-]
• Canonical SMILES: O=C1CCC/C/1=C\c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H11NO3/c14-12-6-2-4-10(12)7-9-3-1-5-11(8-9)13(15)16/h1,3,5,7-8H,2,4,6H2/b10-7+
• InChIKey: RILSEHNFNGMDTL-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(3-nitrophenyl)methylidene]cyclopentan-1-one
• IUPAC Traditional name: (2E)-2-[(3-nitrophenyl)methylidene]cyclopentan-1-one
• Synonyms: 2-(3-nitrobenzylidene)cyclopentanone

Database IDs

• MDL Number: MFCD02712651
• PubChem SID: 164309146
• PubChem CID: 2330378

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0380564
• LogD (pH = 7.4): 3.0380564
• Log P: 3.0380564
• Molar Refractivity: 61.1175 cm^3
• Polarizability: 22.418224 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.392

Product Information

• Purity: 95%