2,3-dichloro-6-nitro-N-(pyridin-3-ylmethyl)aniline

• ChemBase ID: 83087
• Molecular Formular: C12H9Cl2N3O2
• Molecular Mass: 298.12476
• Monoisotopic Mass: 297.0071819
• SMILES: [N+](=O)(c1c(c(c(cc1)Cl)Cl)NCc1cccnc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1NCc1cccnc1)Cl)Cl
• InChI: InChI=1S/C12H9Cl2N3O2/c13-9-3-4-10(17(18)19)12(11(9)14)16-7-8-2-1-5-15-6-8/h1-6,16H,7H2
• InChIKey: BLKZGLKQKZTLHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-6-nitro-N-(pyridin-3-ylmethyl)aniline
• IUPAC Traditional name: 2,3-dichloro-6-nitro-N-(pyridin-3-ylmethyl)aniline
• Synonyms: N1-(3-pyridylmethyl)-2,3-dichloro-6-nitroaniline

Database IDs

• MDL Number: MFCD00663233
• PubChem SID: 162070206
• PubChem CID: 2779574

CALCULATED PROPERTIES

• Acid pKa: 11.6544695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.67827
• LogD (pH = 7.4): 3.74986
• Log P: 3.7508981
• Molar Refractivity: 75.6418 cm^3
• Polarizability: 27.745173 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true