(1,5-13C2)pentanedinitrile

• ChemBase ID: 169724
• Molecular Formular: C5H6N2
• Molecular Mass: 96.09984968
• Monoisotopic Mass: 96.05980788
• SMILES: C(CC[13C]#N)[13C]#N
• Canonical SMILES: N#[13C]CCC[13C]#N
• InChI: InChI=1S/C5H6N2/c6-4-2-1-3-5-7/h1-3H2/i4+1,5+1
• InChIKey: ZTOMUSMDRMJOTH-MQIHXRCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,5-^1^3C₂)pentanedinitrile
• IUPAC Traditional name: (1,5-^1^3C₂)pentanedinitrile
• Synonyms: Pentanedinitrile-13C2; 1,3-Dicyanopropane-13C2; 1,5-Pentanedinitrile-13C2; Glutaric Acid Dinitrile-13C2; Glutaric Dinitrile-13C2; Glutarodinitrile-13C2; NSC 3807-13C2; Glutaronitrile-1,5-13C2

Database IDs

• PubChem SID: 162263856
• PubChem CID: 45039354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.16198343
• LogD (pH = 7.4): 0.16198343
• Log P: 0.16198343
• Molar Refractivity: 26.0966 cm^3
• Polarizability: 9.6342945 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colorless Oil
• Boiling Point: 115-125°C/0.7-0.8 mmHg