1-methyl-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 235105
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: c1(=O)n(cc[nH]1)C
• Canonical SMILES: Cn1cc[nH]c1=O
• InChI: InChI=1S/C4H6N2O/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
• InChIKey: PXHFWPOPKVWXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 1-methyl-3H-imidazol-2-one
• Synonyms: 1-methyl-2,3-dihydro-1H-imidazol-2-one; 1-methyl-1,3-dihydro-2H-imidazol-2-one

Database IDs

• CAS Number: 39799-77-4
• MDL Number: MFCD11520048
• PubChem SID: 164291015
• PubChem CID: 566589

CALCULATED PROPERTIES

• Acid pKa: 10.998735
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.14420038
• LogD (pH = 7.4): -0.14430028
• Log P: -0.14419912
• Molar Refractivity: 25.2413 cm^3
• Polarizability: 9.508455 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.02

Product Information

• Purity: 95%