5-amino-1,3,6-trimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 308501
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)N)C)C
• Canonical SMILES: Cc1cc2c(cc1N)n(c(=O)n2C)C
• InChI: InChI=1S/C10H13N3O/c1-6-4-8-9(5-7(6)11)13(3)10(14)12(8)2/h4-5H,11H2,1-3H3
• InChIKey: DHPXTEFKFUCWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3,6-trimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-amino-1,3,6-trimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-amino-1,3,6-trimethyl-1,3-dihydro-2H-benzimidazol-2-one

Database IDs

• CAS Number: 73778-94-6
• MDL Number: MFCD07792929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91741407
• LogD (pH = 7.4): 0.91987216
• Log P: 0.9199036
• Molar Refractivity: 55.9682 cm^3
• Polarizability: 20.348774 Å^3
• Polar Surface Area: 49.57 Å^2