(isocyanatomethyl)cyclopropane

• ChemBase ID: 117949
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: C(=NCC1CC1)=O
• Canonical SMILES: O=C=NCC1CC1
• InChI: InChI=1S/C5H7NO/c7-4-6-3-5-1-2-5/h5H,1-3H2
• InChIKey: GVCHRKKMNKWGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isocyanatomethyl)cyclopropane
• IUPAC Traditional name: (isocyanatomethyl)cyclopropane
• Synonyms: (isocyanatomethyl)cyclopropane

Database IDs

• MDL Number: MFCD16665719
• PubChem SID: 162090828
• PubChem CID: 22473426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7379577
• LogD (pH = 7.4): 0.7379577
• Log P: 0.7379577
• Molar Refractivity: 25.2802 cm^3
• Polarizability: 9.726925 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.339
• Hydrophobicity(logP): 1.519

Product Information

• Purity: 95%; 95+%; 98%