1-cyclopropyl-2-(2-nitrophenyl)ethan-1-one

• ChemBase ID: 239364
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: [N+](=O)(c1c(CC(=O)C2CC2)cccc1)[O-]
• Canonical SMILES: O=C(C1CC1)Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H11NO3/c13-11(8-5-6-8)7-9-3-1-2-4-10(9)12(14)15/h1-4,8H,5-7H2
• InChIKey: JNRZUKPLNJZWNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-(2-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-cyclopropyl-2-(2-nitrophenyl)ethanone
• Synonyms: 1-cyclopropyl-2-(2-nitrophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD12827404
• PubChem SID: 164295274
• PubChem CID: 61055692

CALCULATED PROPERTIES

• Acid pKa: 12.502905
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6604
• LogD (pH = 7.4): 2.6603966
• Log P: 2.6604002
• Molar Refractivity: 55.6406 cm^3
• Polarizability: 20.758055 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.677

Product Information

• Purity: 95%