4-isocyanatocyclopent-1-ene

• ChemBase ID: 117946
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: C(=NC1CC=CC1)=O
• Canonical SMILES: O=C=NC1CC=CC1
• InChI: InChI=1S/C6H7NO/c8-5-7-6-3-1-2-4-6/h1-2,6H,3-4H2
• InChIKey: LGVOMWADJDNSQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanatocyclopent-1-ene
• IUPAC Traditional name: 4-isocyanatocyclopent-1-ene
• Synonyms: 4-isocyanatocyclopent-1-ene; 4-isocyanatocyclopentene

Database IDs

• MDL Number: MFCD20233552
• PubChem SID: 162089496
• PubChem CID: 54595036

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9501607
• LogD (pH = 7.4): 0.9501607
• Log P: 0.9501607
• Molar Refractivity: 30.868 cm^3
• Polarizability: 11.311672 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.109
• Hydrophobicity(logP): 1.534

Product Information

• Purity: 95%; 95+%