1-(nitromethyl)cyclohex-1-ene

• ChemBase ID: 81825
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: [N+](=O)([O-])CC1=CCCCC1
• Canonical SMILES: [O-][N+](=O)CC1=CCCCC1
• InChI: InChI=1S/C7H11NO2/c9-8(10)6-7-4-2-1-3-5-7/h4H,1-3,5-6H2
• InChIKey: KEELANLBFIOZSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(nitromethyl)cyclohex-1-ene
• IUPAC Traditional name: 1-(nitromethyl)cyclohex-1-ene
• Synonyms: 1-(Nitromethyl)cyclohex-1-ene

Database IDs

• CAS Number: 5330-61-0
• MDL Number: MFCD00219105
• PubChem SID: 162068944
• PubChem CID: 138457

CALCULATED PROPERTIES

• Acid pKa: 9.886102
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8061743
• LogD (pH = 7.4): 1.8047781
• Log P: 1.8061922
• Molar Refractivity: 39.1056 cm^3
• Polarizability: 14.573137 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful