5-ethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 249126
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C9H10N2O/c1-2-6-3-4-7-8(5-6)11-9(12)10-7/h3-5H,2H2,1H3,(H2,10,11,12)
• InChIKey: HWRRSXCQVCFEOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-ethyl-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-ethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

Database IDs

• MDL Number: MFCD18800936
• PubChem SID: 164305036
• PubChem CID: 22745272

CALCULATED PROPERTIES

• Acid pKa: 12.79362
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.1033993
• LogD (pH = 7.4): 2.1033978
• Log P: 2.1033995
• Molar Refractivity: 49.637 cm^3
• Polarizability: 17.363832 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%