N-(2-bromoethyl)-4-[2-(2-chloro-4-nitrophenyl)diazen-1-yl]-2-methylaniline

• ChemBase ID: 83378
• Molecular Formular: C15H14BrClN4O2
• Molecular Mass: 397.65426
• Monoisotopic Mass: 395.99886539
• SMILES: [N+](=O)(c1ccc(c(c1)Cl)/N=N/c1cc(c(cc1)NCCBr)C)[O-]
• Canonical SMILES: BrCCNc1ccc(cc1C)/N=N/c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H14BrClN4O2/c1-10-8-11(2-4-14(10)18-7-6-16)19-20-15-5-3-12(21(22)23)9-13(15)17/h2-5,8-9,18H,6-7H2,1H3
• InChIKey: HONWLAUWYJFFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromoethyl)-4-[2-(2-chloro-4-nitrophenyl)diazen-1-yl]-2-methylaniline
• IUPAC Traditional name: N-(2-bromoethyl)-4-[2-(2-chloro-4-nitrophenyl)diazen-1-yl]-2-methylaniline
• Synonyms: N1-(2-bromoethyl)-4-[2-(2-chloro-4-nitrophenyl)diaz-1-enyl]-2-methylaniline

Database IDs

• MDL Number: MFCD00100108
• PubChem SID: 162070496
• PubChem CID: 2780197

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.7534647
• LogD (pH = 7.4): 5.7592783
• Log P: 5.759353
• Molar Refractivity: 100.0683 cm^3
• Polarizability: 34.729576 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false