2-methyl-8-(3-methylpyrrol-1-yl)-7-nitro-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one

C15H12N6O3 — CID 59434830

IUPAC2-methyl-8-(3-methylpyrrol-1-yl)-7-nitro-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one
SMILESCc1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c2nc(C)nn23)c1
InChIInChI=1S/C15H12N6O3/c1-8-3-4-19(7-8)12-6-11-10(5-13(12)21(23)24)17-15(22)14-16-9(2)18-20(11)14/h3-7H,1-2H3,(H,17,22)
InChIKeyVFLOJGWSZSHTJL-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.89
Rot. Bonds2

About 2-methyl-8-(3-methylpyrrol-1-yl)-7-nitro-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one

2-methyl-8-(3-methylpyrrol-1-yl)-7-nitro-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one (PubChem CID 59434830) has the molecular formula C15H12N6O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-methyl-8-(3-methylpyrrol-1-yl)-7-nitro-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one.

Molecular Properties

Compound Name2-methyl-8-(3-methylpyrrol-1-yl)-7-nitro-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one
PubChem CID59434830
Molecular FormulaC15H12N6O3
Molecular Weight324.30 g/mol
Exact Mass324.10
IUPAC Name2-methyl-8-(3-methylpyrrol-1-yl)-7-nitro-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one
SMILESCc1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c2nc(C)nn23)c1
InChIInChI=1S/C15H12N6O3/c1-8-3-4-19(7-8)12-6-11-10(5-13(12)21(23)24)17-15(22)14-16-9(2)18-20(11)14/h3-7H,1-2H3,(H,17,22)
InChIKeyVFLOJGWSZSHTJL-UHFFFAOYSA-N
XLogP1.89
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6458525
7-Nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 10130815
8-imidazol-1-yl-7-nitro-5H-imidazo[1,2-a]quinoxalin-4-one
CID 10357188
1-ethyl-8-imidazol-1-yl-7-nitro-5H-imidazo[1,2-a]quinoxalin-4-one
CID 9996346
1-butyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 10570049
1-Ethyl-8-(1h-imidazol-1-yl)-7-nitro-[1,2,4]triazolo[4,3-a]quinoxalin-4(5h)-one
CID 10687484
8-imidazol-1-yl-7-nitro-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 10759503
8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 10851501
8-imidazol-1-yl-1-methyl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 10852489
7-Nitro-4-oxo-8-pyrrol-1-yl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11233084
8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11372070
ethyl 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 11418042

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(3-methylpyrrol-1-yl)-7-nitro-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one?
The IUPAC name of 2-methyl-8-(3-methylpyrrol-1-yl)-7-nitro-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one (CID 59434830) is 2-methyl-8-(3-methylpyrrol-1-yl)-7-nitro-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one.
What is the SMILES notation for 2-methyl-8-(3-methylpyrrol-1-yl)-7-nitro-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one?
The canonical SMILES for 2-methyl-8-(3-methylpyrrol-1-yl)-7-nitro-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one is Cc1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c2nc(C)nn23)c1.
What is the InChIKey of 2-methyl-8-(3-methylpyrrol-1-yl)-7-nitro-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one?
The InChIKey is VFLOJGWSZSHTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O3/c1-8-3-4-19(7-8)12-6-11-10(5-13(12)21(23)24)17-15(22)14-16-9(2)18-20(11)14/h3-7H,1-2H3,(H,17,22).
What are the key properties of 2-methyl-8-(3-methylpyrrol-1-yl)-7-nitro-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one?
2-methyl-8-(3-methylpyrrol-1-yl)-7-nitro-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one has a molecular weight of 324.30 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(3-methylpyrrol-1-yl)-7-nitro-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one is sourced from PubChem (CID 59434830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).