N-(2-nitrophenyl)pyridin-4-amine

• ChemBase ID: 76862
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: n1ccc(cc1)Nc1ccccc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1Nc1ccncc1
• InChI: InChI=1S/C11H9N3O2/c15-14(16)11-4-2-1-3-10(11)13-9-5-7-12-8-6-9/h1-8H,(H,12,13)
• InChIKey: VHQUELUASRQSPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-nitrophenyl)pyridin-4-amine
• IUPAC Traditional name: N-(2-nitrophenyl)pyridin-4-amine
• Synonyms: N-(2-Nitrophenyl)pyridin-4-amine; 4-(2-Nitroanilino)pyridine; 4-[(2-Nitrophenyl)amino]pyridine

Database IDs

• CAS Number: 25551-59-1
• MDL Number: MFCD02178025
• PubChem SID: 162041764
• PubChem CID: 2784609

CALCULATED PROPERTIES

• Acid pKa: 15.561315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4652221
• LogD (pH = 7.4): 2.944699
• Log P: 3.4354835
• Molar Refractivity: 59.712 cm^3
• Polarizability: 22.026127 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant