(isocyanatomethyl)cyclobutane

• ChemBase ID: 242691
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: C(=NCC1CCC1)=O
• Canonical SMILES: O=C=NCC1CCC1
• InChI: InChI=1S/C6H9NO/c8-5-7-4-6-2-1-3-6/h6H,1-4H2
• InChIKey: BNRZOEZQEJCZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18251104
• PubChem SID: 164298601
• PubChem CID: 20543580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1825264
• LogD (pH = 7.4): 1.1825264
• Log P: 1.1825264
• Molar Refractivity: 29.8812 cm^3
• Polarizability: 11.557993 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.078

Product Information

• Purity: 95%; 98%