N-(2-methylpropyl)-3-nitropyridin-2-amine

• ChemBase ID: 309848
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: [N+](=O)(c1c(NCC(C)C)nccc1)[O-]
• Canonical SMILES: CC(CNc1ncccc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H13N3O2/c1-7(2)6-11-9-8(12(13)14)4-3-5-10-9/h3-5,7H,6H2,1-2H3,(H,10,11)
• InChIKey: QDBSAMWCNGFVKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-3-nitropyridin-2-amine
• IUPAC Traditional name: N-(2-methylpropyl)-3-nitropyridin-2-amine
• Synonyms: N-isobutyl-3-nitro-2-pyridinamine

Database IDs

• MDL Number: MFCD09055654

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.656975
• LogD (pH = 7.4): 2.657095
• Log P: 2.6570964
• Molar Refractivity: 54.4731 cm^3
• Polarizability: 19.82783 Å^3
• Polar Surface Area: 68.06 Å^2