4-hydroxy-4-(nitromethyl)cyclohexan-1-one

• ChemBase ID: 52572
• Molecular Formular: C7H11NO4
• Molecular Mass: 173.16654
• Monoisotopic Mass: 173.06880784
• SMILES: C1CC(=O)CCC1(O)C[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)CC1(O)CCC(=O)CC1
• InChI: InChI=1S/C7H11NO4/c9-6-1-3-7(10,4-2-6)5-8(11)12/h10H,1-5H2
• InChIKey: XGETZEUSOSEUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(nitromethyl)cyclohexan-1-one
• IUPAC Traditional name: 4-hydroxy-4-(nitromethyl)cyclohexan-1-one
• Synonyms: 4-Hydroxy-4-(nitromethyl)cyclohexanone

Database IDs

• CAS Number: 87875-48-7
• MDL Number: MFCD12828249
• PubChem SID: 162057335
• PubChem CID: 13201975

CALCULATED PROPERTIES

• Acid pKa: 7.0861826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13785103
• LogD (pH = 7.4): -0.6114081
• Log P: -0.12674585
• Molar Refractivity: 40.4251 cm^3
• Polarizability: 15.6494255 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%