{[(2E)-pyrrolidin-2-ylidene]amino}carbonitrile

• ChemBase ID: 263712
• Molecular Formular: C5H7N3
• Molecular Mass: 109.12918
• Monoisotopic Mass: 109.06399724
• SMILES: C(#N)/N=C\1/NCCC1
• Canonical SMILES: N#C/N=C/1\CCCN1
• InChI: InChI=1S/C5H7N3/c6-4-8-5-2-1-3-7-5/h1-3H2,(H,7,8)
• InChIKey: ZWZXPQUCMIIDTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2E)-pyrrolidin-2-ylidene]amino}carbonitrile
• IUPAC Traditional name: (2E)-pyrrolidin-2-ylideneaminocarbonitrile
• Synonyms: [(2E)-pyrrolidin-2-ylideneamino]carbonitrile

Database IDs

• MDL Number: MFCD00227525
• PubChem SID: 164319622
• PubChem CID: 57245

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31341568
• LogD (pH = 7.4): -0.25249043
• Log P: -0.25165522
• Molar Refractivity: 30.1706 cm^3
• Polarizability: 10.93854 Å^3
• Polar Surface Area: 48.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.087

Product Information

• Purity: 95%