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

• ChemBase ID: 267002
• Molecular Formular: C9H9BrN2O
• Molecular Mass: 241.08456
• Monoisotopic Mass: 239.98982492
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)Br)C
• Canonical SMILES: Brc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C9H9BrN2O/c1-11-7-4-3-6(10)5-8(7)12(2)9(11)13/h3-5H,1-2H3
• InChIKey: HFZWRJFAGBJEFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14529389
• PubChem SID: 164322912
• PubChem CID: 47003447

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.004161
• LogD (pH = 7.4): 2.004161
• Log P: 2.004161
• Molar Refractivity: 53.8494 cm^3
• Polarizability: 20.30789 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.449

Product Information

• Purity: 95%