ethyl 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

C17H12N6O6 — CID 11418042

IUPACethyl 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccc(C=O)c4)cc3n2n1
InChIInChI=1S/C17H12N6O6/c1-2-29-17(26)14-19-15-16(25)18-10-5-13(23(27)28)12(6-11(10)22(15)20-14)21-4-3-9(7-21)8-24/h3-8H,2H2,1H3,(H,18,25)
InChIKeyUYROZPTZUFKNPE-UHFFFAOYSA-N
MW396.32 g/mol
LogP1.26
Rot. Bonds5

About ethyl 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

ethyl 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (PubChem CID 11418042) has the molecular formula C17H12N6O6 and a molecular weight of 396.32 g/mol. Its IUPAC name is ethyl 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
PubChem CID11418042
Molecular FormulaC17H12N6O6
Molecular Weight396.32 g/mol
Exact Mass396.08
IUPAC Nameethyl 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccc(C=O)c4)cc3n2n1
InChIInChI=1S/C17H12N6O6/c1-2-29-17(26)14-19-15-16(25)18-10-5-13(23(27)28)12(6-11(10)22(15)20-14)21-4-3-9(7-21)8-24/h3-8H,2H2,1H3,(H,18,25)
InChIKeyUYROZPTZUFKNPE-UHFFFAOYSA-N
XLogP1.26
TPSA154.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10066934
8-(3-Formyl-pyrrol-1-yl)-4-oxo-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11223047
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
1-(2-ethoxycarbonyl-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl)pyrrole-3-carboxylic acid
CID 11742400
8-(3-Formyl-pyrrol-1-yl)-4-oxo-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid ethyl ester
CID 11774447
8-(3-carboxypyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11981428
ethyl 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 10992653
7-Nitro-4-oxo-8-pyrrol-1-yl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid ethyl ester
CID 11176091
8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
CID 23295825
ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
CID 23295833
2-methyl-8-(3-methylpyrrol-1-yl)-7-nitro-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one
CID 59434830

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (CID 11418042) is ethyl 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is CCOC(=O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccc(C=O)c4)cc3n2n1.
What is the InChIKey of ethyl 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The InChIKey is UYROZPTZUFKNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O6/c1-2-29-17(26)14-19-15-16(25)18-10-5-13(23(27)28)12(6-11(10)22(15)20-14)21-4-3-9(7-21)8-24/h3-8H,2H2,1H3,(H,18,25).
What are the key properties of ethyl 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
ethyl 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate has a molecular weight of 396.32 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 11418042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).