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

• ChemBase ID: 18724
• Molecular Formular: C9H10BrN3O
• Molecular Mass: 256.0992
• Monoisotopic Mass: 255.00072396
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)Br)N)C
• Canonical SMILES: Nc1cc2c(cc1Br)n(c(=O)n2C)C
• InChI: InChI=1S/C9H10BrN3O/c1-12-7-3-5(10)6(11)4-8(7)13(2)9(12)14/h3-4H,11H2,1-2H3
• InChIKey: SXPRALARBJCCIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-bromo-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-amino-6-bromo-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-amino-6-bromo-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one; 5-Amino-6-bromo-1,3-dimethyl-1,3-dihydro-benzoimidazol-2-one

Database IDs

• CAS Number: 24786-52-5
• MDL Number: MFCD06618584
• PubChem SID: 160982031
• PubChem CID: 4771086

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.174955
• LogD (pH = 7.4): 1.1752313
• Log P: 1.1752348
• Molar Refractivity: 58.5498 cm^3
• Polarizability: 21.48662 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false