N-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-2-cyanoacetamide

• ChemBase ID: 36919
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C1(C2CC(CC2)C1)C(C)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)NC(C1CC2CC1CC2)C
• InChI: InChI=1S/C12H18N2O/c1-8(14-12(15)4-5-13)11-7-9-2-3-10(11)6-9/h8-11H,2-4,6-7H2,1H3,(H,14,15)
• InChIKey: LFQOMKVFNXQTFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-2-cyanoacetamide
• IUPAC Traditional name: N-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-2-cyanoacetamide
• Synonyms: N-(1-Bicyclo[2.2.1]hept-2-ylethyl)-2-cyanoacetamide

Database IDs

• MDL Number: MFCD01345322
• PubChem SID: 161000226
• PubChem CID: 4294971

CALCULATED PROPERTIES

• Acid pKa: 10.060232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3401563
• LogD (pH = 7.4): 1.3393263
• Log P: 1.3401669
• Molar Refractivity: 57.5438 cm^3
• Polarizability: 22.4287 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false