1-methyl-3,5-dinitro-1,2-dihydropyridin-2-one

• ChemBase ID: 64533
• Molecular Formular: C6H5N3O5
• Molecular Mass: 199.121
• Monoisotopic Mass: 199.02292028
• SMILES: c1(cn(c(=O)c(c1)[N+](=O)[O-])C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cn(C)c(=O)c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H5N3O5/c1-7-3-4(8(11)12)2-5(6(7)10)9(13)14/h2-3H,1H3
• InChIKey: QARVELJVEBLWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3,5-dinitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-methyl-3,5-dinitropyridin-2-one
• Synonyms: 1-methyl-3,5-dinitropyridin-2(1H)-one; 1-Methyl-3,5-dinitro-1H-pyridin-2-one; 1-Methyl-3,5-dinitro-2-pyridone; 1-Methyl-3,5-dinitropyridin-2(1H)-one; 1-Methyl-3,5-dinitropyridine-2(1H)-one; 1-methyl-3,5-dinitro-1,2-dihydropyridin-2-one; ??1-甲基-3,5-二硝基-2-吡啶酮; 1-甲基-3,5-二硝基吡啶-2(1H)-酮

Database IDs

• CAS Number: 14150-94-8
• MDL Number: MFCD00456280
• PubChem SID: 162030272; 24885599
• PubChem CID: 3621236

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.37107477
• LogD (pH = 7.4): -0.37107477
• Log P: -0.37107477
• Molar Refractivity: 43.4459 cm^3
• Polarizability: 15.938259 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 178°C; 174-178 °C
• Partition Coefficient: 0.341
• Hydrophobicity(logP): -0.302

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H5N3O5

DETAILS

Sigma Aldrich - 680885

Packaging
1 g in glass bottle