3-methyl-1-(5-nitropyridin-2-yl)piperazine

• ChemBase ID: 22068
• Molecular Formular: C10H14N4O2
• Molecular Mass: 222.24376
• Monoisotopic Mass: 222.11167571
• SMILES: c1c(ccc(n1)N1CC(NCC1)C)[N+](=O)[O-]
• Canonical SMILES: CC1NCCN(C1)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C10H14N4O2/c1-8-7-13(5-4-11-8)10-3-2-9(6-12-10)14(15)16/h2-3,6,8,11H,4-5,7H2,1H3
• InChIKey: XYMPRRMVLJQEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(5-nitropyridin-2-yl)piperazine
• IUPAC Traditional name: 3-methyl-1-(5-nitropyridin-2-yl)piperazine
• Synonyms: 3-Methyl-1-(5-nitropyridin-2-yl)piperazine

Database IDs

• MDL Number: MFCD08692454
• PubChem SID: 160985375
• PubChem CID: 44119752

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7035152
• LogD (pH = 7.4): -0.1589266
• Log P: 1.2787056
• Molar Refractivity: 61.1421 cm^3
• Polarizability: 22.470287 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false