3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine

• ChemBase ID: 309847
• Molecular Formular: C11H10N4O2
• Molecular Mass: 230.2227
• Monoisotopic Mass: 230.08037558
• SMILES: [N+](=O)(c1c(NCc2cnccc2)nccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccnc1NCc1cccnc1
• InChI: InChI=1S/C11H10N4O2/c16-15(17)10-4-2-6-13-11(10)14-8-9-3-1-5-12-7-9/h1-7H,8H2,(H,13,14)
• InChIKey: CUHDKFXWPRDELO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
• Synonyms: 3-nitro-N-(3-pyridinylmethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD00120896

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.846906
• LogD (pH = 7.4): 1.9185781
• Log P: 1.9195939
• Molar Refractivity: 63.1846 cm^3
• Polarizability: 22.99622 Å^3
• Polar Surface Area: 80.95 Å^2