methyl 1-cyano-3-methylcyclobutane-1-carboxylate

• ChemBase ID: 237654
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: C1(C(=O)OC)(C#N)CC(C1)C
• Canonical SMILES: COC(=O)C1(C#N)CC(C1)C
• InChI: InChI=1S/C8H11NO2/c1-6-3-8(4-6,5-9)7(10)11-2/h6H,3-4H2,1-2H3
• InChIKey: KKVFPNSVHBFTBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-cyano-3-methylcyclobutane-1-carboxylate
• IUPAC Traditional name: methyl 1-cyano-3-methylcyclobutane-1-carboxylate
• Synonyms: methyl 1-cyano-3-methylcyclobutane-1-carboxylate

Database IDs

• MDL Number: MFCD19683108
• PubChem SID: 164293564
• PubChem CID: 64232823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2395881
• LogD (pH = 7.4): 1.2395881
• Log P: 1.2395881
• Molar Refractivity: 39.1591 cm^3
• Polarizability: 15.379294 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.767

Product Information

• Purity: 95%