2-[(2-nitrophenyl)methyl]cyclopentan-1-one

• ChemBase ID: 242881
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: [N+](=O)(c1c(CC2C(=O)CCC2)cccc1)[O-]
• Canonical SMILES: O=C1CCCC1Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H13NO3/c14-12-7-3-5-10(12)8-9-4-1-2-6-11(9)13(15)16/h1-2,4,6,10H,3,5,7-8H2
• InChIKey: WHRFCXKVKLNWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-nitrophenyl)methyl]cyclopentan-1-one
• IUPAC Traditional name: 2-[(2-nitrophenyl)methyl]cyclopentan-1-one
• Synonyms: 2-[(2-nitrophenyl)methyl]cyclopentan-1-one

Database IDs

• MDL Number: MFCD14653430
• PubChem SID: 164298791
• PubChem CID: 11746112

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1049688
• LogD (pH = 7.4): 3.1049688
• Log P: 3.1049688
• Molar Refractivity: 60.2416 cm^3
• Polarizability: 22.592781 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 2.056

Product Information

• Purity: 95%