3-cyclopentylprop-2-enenitrile

• ChemBase ID: 32565
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: C1CC(CC1)/C=C/C#N
• Canonical SMILES: N#C/C=C/C1CCCC1
• InChI: InChI=1S/C8H11N/c9-7-3-6-8-4-1-2-5-8/h3,6,8H,1-2,4-5H2/b6-3+
• InChIKey: VMELXYJYSXXORF-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentylprop-2-enenitrile; (2E)-3-cyclopentylprop-2-enenitrile
• IUPAC Traditional name: 3-cyclopentylprop-2-enenitrile; (2E)-3-cyclopentylprop-2-enenitrile
• Synonyms: 3-Cyclopentylacrylonitrile; 3-Cyclopentylacrylonitrile

Database IDs

• CAS Number: 591769-05-0
• MDL Number: MFCD11857755
• PubChem SID: 160995872
• PubChem CID: 21427952

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.301197
• LogD (pH = 7.4): 2.301197
• Log P: 2.301197
• Molar Refractivity: 38.4936 cm^3
• Polarizability: 14.343482 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H11N

DETAILS

Sigma Aldrich - ADE001298

Other Notes
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