(E)-(ethyl N-(2-cyanocyclopent-1-en-1-yl)carboximidate)

• ChemBase ID: 57243
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C1(=C(/N=C/OCC)CCC1)C#N
• Canonical SMILES: CCO/C=N/C1=C(C#N)CCC1
• InChI: InChI=1S/C9H12N2O/c1-2-12-7-11-9-5-3-4-8(9)6-10/h7H,2-5H2,1H3/b11-7+
• InChIKey: XFWXRZUROMVYLP-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(ethyl N-(2-cyanocyclopent-1-en-1-yl)carboximidate)
• IUPAC Traditional name: (E)-(ethyl N-(2-cyanocyclopent-1-en-1-yl)carboximidate)
• Synonyms: Ethyl (2-cyanocyclopent-1-en-1-yl)imidoformate

Database IDs

• MDL Number: MFCD12198086
• PubChem SID: 162062006
• PubChem CID: 12194378

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1137128
• LogD (pH = 7.4): 1.1160138
• Log P: 1.1160432
• Molar Refractivity: 47.7787 cm^3
• Polarizability: 17.601076 Å^3
• Polar Surface Area: 45.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false