4-isocyanato-4-methyloxane

• ChemBase ID: 800643
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: O1CCC(CC1)(C)N=C=O
• Canonical SMILES: O=C=NC1(C)CCOCC1
• InChI: InChI=1S/C7H11NO2/c1-7(8-6-9)2-4-10-5-3-7/h2-5H2,1H3
• InChIKey: KBQANCJFIWTXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-4-methyloxane
• IUPAC Traditional name: 4-isocyanato-4-methyloxane
• Synonyms: 4-ISOCYANATO-4-METHYLTETRAHYDRO-2H-PYRAN

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19914323
• LogD (pH = 7.4): 0.19914323
• Log P: 0.19914323
• Molar Refractivity: 36.4519 cm^3
• Polarizability: 14.11956 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%