4-methyl-4-nitropentanenitrile

• ChemBase ID: 107641
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: CC(C)(CCC#N)[N+](=O)[O-]
• Canonical SMILES: N#CCCC([N+](=O)[O-])(C)C
• InChI: InChI=1S/C6H10N2O2/c1-6(2,8(9)10)4-3-5-7/h3-4H2,1-2H3
• InChIKey: NBEZXTYDFSHDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4-nitropentanenitrile
• IUPAC Traditional name: 4-methyl-4-nitropentanenitrile
• Synonyms: 4-NITRO-4-METHYLVALERONITRILE

Database IDs

• PubChem SID: 162106136
• PubChem CID: 3879140

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7782925
• LogD (pH = 7.4): 0.7782925
• Log P: 0.7782925
• Molar Refractivity: 36.1629 cm^3
• Polarizability: 13.598604 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204430

MP Biomedicals Rare Chemical collection