(propan-2-ylidene)amino acetate

• ChemBase ID: 85028
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: N(=C(C)C)OC(=O)C
• Canonical SMILES: CC(=NOC(=O)C)C
• InChI: InChI=1S/C5H9NO2/c1-4(2)6-8-5(3)7/h1-3H3
• InChIKey: GMZRHQOQCJMESC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-ylidene)amino acetate
• IUPAC Traditional name: propan-2-ylideneamino acetate
• Synonyms: 2-[(Acetyloxy)imino]propane

Database IDs

• MDL Number: MFCD00220663
• PubChem SID: 162072144
• PubChem CID: 2795071

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.25851104
• LogD (pH = 7.4): 0.25865078
• Log P: 0.25865257
• Molar Refractivity: 29.168 cm^3
• Polarizability: 11.46724 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant