isocyanatocyclopentane

• ChemBase ID: 306460
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: C(=NC1CCCC1)=O
• Canonical SMILES: O=C=NC1CCCC1
• InChI: InChI=1S/C6H9NO/c8-5-7-6-3-1-2-4-6/h6H,1-4H2
• InChIKey: CZALJDQHONFVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isocyanatocyclopentane
• IUPAC Traditional name: isocyanatocyclopentane
• Synonyms: isocyanatocyclopentane

Database IDs

• CAS Number: 4747-71-1
• MDL Number: MFCD02093695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3120823
• LogD (pH = 7.4): 1.3120823
• Log P: 1.3120823
• Molar Refractivity: 29.7514 cm^3
• Polarizability: 11.557993 Å^3
• Polar Surface Area: 29.43 Å^2