2,4-dichloro-6-nitropyrrolo[2,1-f][1,2,4]triazine

• ChemBase ID: 289616
• Molecular Formular: C6H2Cl2N4O2
• Molecular Mass: 233.01168
• Monoisotopic Mass: 231.95548068
• SMILES: O=[N+](c1cn2nc(Cl)nc(Cl)c2c1)[O-]
• Canonical SMILES: Clc1nn2cc(cc2c(n1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H2Cl2N4O2/c7-5-4-1-3(12(13)14)2-11(4)10-6(8)9-5/h1-2H
• InChIKey: UILXDKCIJUPNOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-nitropyrrolo[2,1-f][1,2,4]triazine
• IUPAC Traditional name: 2,4-dichloro-6-nitropyrrolo[2,1-f][1,2,4]triazine
• Synonyms: 2,4-Dichloro-6-nitropyrrolo[2,1-f][1,2,4]triazine

Database IDs

• CAS Number: 1160995-45-8
• PubChem SID: 180675147
• PubChem CID: 57345879

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4701014
• LogD (pH = 7.4): 2.4701014
• Log P: 2.4701014
• Molar Refractivity: 62.4843 cm^3
• Polarizability: 19.164639 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%