2-(3-nitro-1H-pyrazol-1-yl)cyclohexan-1-one

• ChemBase ID: 237662
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: c1(nn(cc1)C1C(=O)CCCC1)[N+](=O)[O-]
• Canonical SMILES: O=C1CCCCC1n1ccc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C9H11N3O3/c13-8-4-2-1-3-7(8)11-6-5-9(10-11)12(14)15/h5-7H,1-4H2
• InChIKey: CFIXFLHFRWDSGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitro-1H-pyrazol-1-yl)cyclohexan-1-one
• IUPAC Traditional name: 2-(3-nitropyrazol-1-yl)cyclohexan-1-one
• Synonyms: 2-(3-nitro-1H-pyrazol-1-yl)cyclohexan-1-one

Database IDs

• MDL Number: MFCD22375244
• PubChem SID: 164293572
• PubChem CID: 71755977

CALCULATED PROPERTIES

• Acid pKa: 18.995123
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.071253
• LogD (pH = 7.4): 2.071253
• Log P: 2.071253
• Molar Refractivity: 64.0779 cm^3
• Polarizability: 19.525429 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.87

Product Information

• Purity: 95%