N-(4,5-dichloro-2-nitrophenyl)pyridin-2-amine

• ChemBase ID: 83647
• Molecular Formular: C11H7Cl2N3O2
• Molecular Mass: 284.09818
• Monoisotopic Mass: 282.99153184
• SMILES: [N+](=O)(c1cc(c(cc1Nc1ncccc1)Cl)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(cc1Nc1ccccn1)Cl
• InChI: InChI=1S/C11H7Cl2N3O2/c12-7-5-9(10(16(17)18)6-8(7)13)15-11-3-1-2-4-14-11/h1-6H,(H,14,15)
• InChIKey: NDSPRNPVEHCWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,5-dichloro-2-nitrophenyl)pyridin-2-amine
• IUPAC Traditional name: N-(4,5-dichloro-2-nitrophenyl)pyridin-2-amine
• Synonyms: N2-(4,5-dichloro-2-nitrophenyl)pyridin-2-amine

Database IDs

• MDL Number: MFCD00126514
• PubChem SID: 162070764
• PubChem CID: 2780665

CALCULATED PROPERTIES

• Acid pKa: 12.495014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.038607
• LogD (pH = 7.4): 5.2347903
• Log P: 5.2380304
• Molar Refractivity: 69.6351 cm^3
• Polarizability: 25.909695 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false