3-isocyanato-2-methylfuran

• ChemBase ID: 279493
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: c1(c(occ1)C)N=C=O
• Canonical SMILES: Cc1occc1N=C=O
• InChI: InChI=1S/C6H5NO2/c1-5-6(7-4-8)2-3-9-5/h2-3H,1H3
• InChIKey: SMDGMPKSJDTEJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanato-2-methylfuran
• IUPAC Traditional name: 3-isocyanato-2-methylfuran
• Synonyms: 3-isocyanato-2-methylfuran

Database IDs

• MDL Number: MFCD09702376
• PubChem SID: 164335403
• PubChem CID: 24229546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2226083
• LogD (pH = 7.4): 1.2226083
• Log P: 1.2226083
• Molar Refractivity: 32.7931 cm^3
• Polarizability: 11.338406 Å^3
• Polar Surface Area: 42.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%