methyl 2-isocyanato-3-methylbutanoate

• ChemBase ID: 35931
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C(=NC(C(=O)OC)C(C)C)=O
• Canonical SMILES: COC(=O)C(C(C)C)N=C=O
• InChI: InChI=1S/C7H11NO3/c1-5(2)6(8-4-9)7(10)11-3/h5-6H,1-3H3
• InChIKey: JCVZXXSBCISMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-isocyanato-3-methylbutanoate
• IUPAC Traditional name: methyl 2-isocyanato-3-methylbutanoate
• Synonyms: Methyl N-(oxomethylene)valinate

Database IDs

• CAS Number: 30293-86-8
• MDL Number: MFCD03411323
• PubChem SID: 160999238
• PubChem CID: 2769431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0375173
• LogD (pH = 7.4): 1.0375173
• Log P: 1.0375173
• Molar Refractivity: 37.6814 cm^3
• Polarizability: 14.967497 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false