6-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxido-1,2,4-triazin-4-ium

C10H8N4O4 — CID 11184222

IUPAC6-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxido-1,2,4-triazin-4-ium
SMILESCc1nnc[n+]([O-])c1/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H8N4O4/c1-7-9(13(15)6-11-12-7)4-2-8-3-5-10(18-8)14(16)17/h2-6H,1H3/b4-2+
InChIKeyONUVKBGGZCHBAO-DUXPYHPUSA-N
MW248.20 g/mol
LogP1.09
Rot. Bonds3

About 6-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxido-1,2,4-triazin-4-ium

6-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxido-1,2,4-triazin-4-ium (PubChem CID 11184222) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is 6-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxido-1,2,4-triazin-4-ium.

Molecular Properties

Compound Name6-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxido-1,2,4-triazin-4-ium
PubChem CID11184222
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Name6-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxido-1,2,4-triazin-4-ium
SMILESCc1nnc[n+]([O-])c1/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H8N4O4/c1-7-9(13(15)6-11-12-7)4-2-8-3-5-10(18-8)14(16)17/h2-6H,1H3/b4-2+
InChIKeyONUVKBGGZCHBAO-DUXPYHPUSA-N
XLogP1.09
TPSA109.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxido-1,2,4-triazin-4-ium?
The IUPAC name of 6-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxido-1,2,4-triazin-4-ium (CID 11184222) is 6-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxido-1,2,4-triazin-4-ium.
What is the SMILES notation for 6-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxido-1,2,4-triazin-4-ium?
The canonical SMILES for 6-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxido-1,2,4-triazin-4-ium is Cc1nnc[n+]([O-])c1/C=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 6-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxido-1,2,4-triazin-4-ium?
The InChIKey is ONUVKBGGZCHBAO-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H8N4O4/c1-7-9(13(15)6-11-12-7)4-2-8-3-5-10(18-8)14(16)17/h2-6H,1H3/b4-2+.
What are the key properties of 6-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxido-1,2,4-triazin-4-ium?
6-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxido-1,2,4-triazin-4-ium has a molecular weight of 248.20 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxido-1,2,4-triazin-4-ium is sourced from PubChem (CID 11184222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).