(1E)-3,3-dimethyl-1-nitrobut-1-ene

• ChemBase ID: 264099
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: [N+](=O)(/C=C/C(C)(C)C)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/C(C)(C)C
• InChI: InChI=1S/C6H11NO2/c1-6(2,3)4-5-7(8)9/h4-5H,1-3H3/b5-4+
• InChIKey: MAWMSYJASPQMOC-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-3,3-dimethyl-1-nitrobut-1-ene
• IUPAC Traditional name: (1E)-3,3-dimethyl-1-nitrobut-1-ene
• Synonyms: (1E)-3,3-dimethyl-1-nitrobut-1-ene

Database IDs

• MDL Number: MFCD11226258
• PubChem SID: 164320009
• PubChem CID: 10986245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9424789
• LogD (pH = 7.4): 1.9424789
• Log P: 1.9424789
• Molar Refractivity: 35.578 cm^3
• Polarizability: 13.457127 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.577

Product Information

• Purity: 95%