1-isocyanato-2-methylcyclopropane

• ChemBase ID: 241256
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: C1(CC1C)N=C=O
• Canonical SMILES: CC1CC1N=C=O
• InChI: InChI=1S/C5H7NO/c1-4-2-5(4)6-3-7/h4-5H,2H2,1H3
• InChIKey: OKJCZRDSOBEFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2-methylcyclopropane
• IUPAC Traditional name: 1-isocyanato-2-methylcyclopropane
• Synonyms: 1-isocyanato-2-methylcyclopropane

Database IDs

• MDL Number: MFCD09950508
• PubChem SID: 164297166
• PubChem CID: 24710691

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.78791785
• LogD (pH = 7.4): 0.78791785
• Log P: 0.78791785
• Molar Refractivity: 25.021 cm^3
• Polarizability: 9.726925 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.649

Product Information

• Purity: 95%