methyl 1-isocyanatocyclopropane-1-carboxylate

• ChemBase ID: 245520
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: C1(C(=O)OC)(CC1)N=C=O
• Canonical SMILES: COC(=O)C1(CC1)N=C=O
• InChI: InChI=1S/C6H7NO3/c1-10-5(9)6(2-3-6)7-4-8/h2-3H2,1H3
• InChIKey: OSUNRHSIPLLHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-isocyanatocyclopropane-1-carboxylate
• IUPAC Traditional name: methyl 1-isocyanatocyclopropane-1-carboxylate
• Synonyms: methyl 1-isocyanatocyclopropane-1-carboxylate

Database IDs

• MDL Number: MFCD23144081
• PubChem SID: 164301430
• PubChem CID: 13582603

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.27496952
• LogD (pH = 7.4): 0.27496952
• Log P: 0.27496952
• Molar Refractivity: 31.4429 cm^3
• Polarizability: 12.4541645 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.241

Product Information

• Purity: 95%