3-isocyanatooxane

• ChemBase ID: 236106
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C(=NC1COCCC1)=O
• Canonical SMILES: O=C=NC1CCCOC1
• InChI: InChI=1S/C6H9NO2/c8-5-7-6-2-1-3-9-4-6/h6H,1-4H2
• InChIKey: KHUIMQZKRMLYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanatooxane
• IUPAC Traditional name: 3-isocyanatooxane
• Synonyms: 3-isocyanatooxane

Database IDs

• MDL Number: MFCD17275097
• PubChem SID: 164292016
• PubChem CID: 22761002

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3759695
• LogD (pH = 7.4): 0.3759695
• Log P: 0.3759695
• Molar Refractivity: 31.5929 cm^3
• Polarizability: 12.294403 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.178

Product Information

• Purity: 95%