undecanedinitrile

• ChemBase ID: 107183
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: N#CCCCCCCCCCC#N
• Canonical SMILES: N#CCCCCCCCCCC#N
• InChI: InChI=1S/C11H18N2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h1-9H2
• InChIKey: ISIQQQYKUPBYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undecanedinitrile
• IUPAC Traditional name: undecanedinitrile
• Synonyms: 1,9-DICYANONONANE

Database IDs

• CAS Number: 71172-36-6
• PubChem SID: 162093502
• PubChem CID: 247906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8293955
• LogD (pH = 7.4): 2.8293955
• Log P: 2.8293955
• Molar Refractivity: 53.7026 cm^3
• Polarizability: 20.674288 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202856

MP Biomedicals Rare Chemical collection