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

• ChemBase ID: 309857
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: [N+](=O)(c1c(nccc1)NCCOC)[O-]
• Canonical SMILES: COCCNc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H11N3O3/c1-14-6-5-10-8-7(11(12)13)3-2-4-9-8/h2-4H,5-6H2,1H3,(H,9,10)
• InChIKey: GMNGFFZTDVVXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 866010-53-9
• MDL Number: MFCD05670397

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3657019
• LogD (pH = 7.4): 1.3658162
• Log P: 1.3658178
• Molar Refractivity: 51.7724 cm^3
• Polarizability: 18.739311 Å^3
• Polar Surface Area: 77.29 Å^2