(5-nitropyridin-3-yl)methanamine

• ChemBase ID: 815042
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: C(N)c1cncc(c1)[N+](=O)[O-]
• Canonical SMILES: NCc1cncc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O2/c7-2-5-1-6(9(10)11)4-8-3-5/h1,3-4H,2,7H2
• InChIKey: ZNIIYQZQRGUFDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-nitropyridin-3-yl)methanamine
• IUPAC Traditional name: (5-nitropyridin-3-yl)methanamine
• Synonyms: (5-nitropyridin-3-yl)methanamine

Database IDs

• CAS Number: 1060804-40-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0119293
• LogD (pH = 7.4): -1.5535235
• Log P: -0.17867398
• Molar Refractivity: 38.695 cm^3
• Polarizability: 14.703534 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%