3-(pyrrolidin-1-yl)butanenitrile

• ChemBase ID: 57526
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: N1(C(CC#N)C)CCCC1
• Canonical SMILES: CC(N1CCCC1)CC#N
• InChI: InChI=1S/C8H14N2/c1-8(4-5-9)10-6-2-3-7-10/h8H,2-4,6-7H2,1H3
• InChIKey: HTKXJNYGQWPZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)butanenitrile
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)butanenitrile
• Synonyms: 3-Pyrrolidin-1-ylbutanenitrile

Database IDs

• MDL Number: MFCD13248678
• PubChem SID: 162062289
• PubChem CID: 46318245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5493222
• LogD (pH = 7.4): 0.19404069
• Log P: 0.7854869
• Molar Refractivity: 41.7112 cm^3
• Polarizability: 16.10553 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false