methyl N-carbamoylcarbamate

• ChemBase ID: 109299
• Molecular Formular: C3H6N2O3
• Molecular Mass: 118.09134
• Monoisotopic Mass: 118.03784206
• SMILES: COC(=O)NC(=O)N
• Canonical SMILES: COC(=O)NC(=O)N
• InChI: InChI=1S/C3H6N2O3/c1-8-3(7)5-2(4)6/h1H3,(H3,4,5,6,7)
• InChIKey: ICYIIEFSHYSYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-carbamoylcarbamate
• IUPAC Traditional name: methyl allophanate
• Synonyms: METHYL ALLOPHANATE

Database IDs

• CAS Number: 761-89-7
• PubChem SID: 162095030
• PubChem CID: 12976

CALCULATED PROPERTIES

• Acid pKa: 8.616495
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7562626
• LogD (pH = 7.4): -0.78124434
• Log P: -0.7559344
• Molar Refractivity: 24.3321 cm^3
• Polarizability: 9.596285 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210531

MP Biomedicals Rare Chemical collection