4-[2-(3-chlorophenyl)diazen-1-yl]aniline

• ChemBase ID: 79035
• Molecular Formular: C12H10ClN3
• Molecular Mass: 231.6809
• Monoisotopic Mass: 231.05632502
• SMILES: N(=N\c1ccc(cc1)N)/c1cc(ccc1)Cl
• Canonical SMILES: Nc1ccc(cc1)/N=N/c1cccc(c1)Cl
• InChI: InChI=1S/C12H10ClN3/c13-9-2-1-3-12(8-9)16-15-11-6-4-10(14)5-7-11/h1-8H,14H2
• InChIKey: JHWDSYCKYMLGHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-chlorophenyl)diazen-1-yl]aniline
• IUPAC Traditional name: 4-[2-(3-chlorophenyl)diazen-1-yl]aniline
• Synonyms: 4-[2-(3-chlorophenyl)diaz-1-enyl]aniline

Database IDs

• MDL Number: MFCD00828771
• PubChem SID: 162043798
• PubChem CID: 2774607

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.153297
• LogD (pH = 7.4): 4.1542463
• Log P: 4.1542583
• Molar Refractivity: 69.8822 cm^3
• Polarizability: 24.565458 Å^3
• Polar Surface Area: 50.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true