3-nitro-N-propylpyridin-2-amine

• ChemBase ID: 309832
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: [N+](=O)(c1c(nccc1)NCCC)[O-]
• Canonical SMILES: CCCNc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H11N3O2/c1-2-5-9-8-7(11(12)13)4-3-6-10-8/h3-4,6H,2,5H2,1H3,(H,9,10)
• InChIKey: VMPHHWCBMJIVOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-N-propylpyridin-2-amine
• IUPAC Traditional name: 3-nitro-N-propylpyridin-2-amine
• Synonyms: 3-nitro-N-propyl-2-pyridinamine

Database IDs

• CAS Number: 26820-66-6
• MDL Number: MFCD08692147

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2920015
• LogD (pH = 7.4): 2.2921221
• Log P: 2.2921236
• Molar Refractivity: 50.0015 cm^3
• Polarizability: 17.997469 Å^3
• Polar Surface Area: 68.06 Å^2