1-(2-ethoxycarbonyl-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl)pyrrole-3-carboxylic acid

C17H12N6O7 — CID 11742400

IUPAC1-(2-ethoxycarbonyl-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl)pyrrole-3-carboxylic acid
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccc(C(=O)O)c4)cc3n2n1
InChIInChI=1S/C17H12N6O7/c1-2-30-17(27)13-19-14-15(24)18-9-5-12(23(28)29)11(6-10(9)22(14)20-13)21-4-3-8(7-21)16(25)26/h3-7H,2H2,1H3,(H,18,24)(H,25,26)
InChIKeyBIUNZQNSKOQDRU-UHFFFAOYSA-N
MW412.32 g/mol
LogP1.14
Rot. Bonds5

About 1-(2-ethoxycarbonyl-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl)pyrrole-3-carboxylic acid

1-(2-ethoxycarbonyl-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl)pyrrole-3-carboxylic acid (PubChem CID 11742400) has the molecular formula C17H12N6O7 and a molecular weight of 412.32 g/mol. Its IUPAC name is 1-(2-ethoxycarbonyl-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxycarbonyl-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl)pyrrole-3-carboxylic acid
PubChem CID11742400
Molecular FormulaC17H12N6O7
Molecular Weight412.32 g/mol
Exact Mass412.08
IUPAC Name1-(2-ethoxycarbonyl-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl)pyrrole-3-carboxylic acid
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccc(C(=O)O)c4)cc3n2n1
InChIInChI=1S/C17H12N6O7/c1-2-30-17(27)13-19-14-15(24)18-9-5-12(23(28)29)11(6-10(9)22(14)20-13)21-4-3-8(7-21)16(25)26/h3-7H,2H2,1H3,(H,18,24)(H,25,26)
InChIKeyBIUNZQNSKOQDRU-UHFFFAOYSA-N
XLogP1.14
TPSA174.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxycarbonyl-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-ethoxycarbonyl-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl)pyrrole-3-carboxylic acid (CID 11742400) is 1-(2-ethoxycarbonyl-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxycarbonyl-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-ethoxycarbonyl-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl)pyrrole-3-carboxylic acid is CCOC(=O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccc(C(=O)O)c4)cc3n2n1.
What is the InChIKey of 1-(2-ethoxycarbonyl-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl)pyrrole-3-carboxylic acid?
The InChIKey is BIUNZQNSKOQDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O7/c1-2-30-17(27)13-19-14-15(24)18-9-5-12(23(28)29)11(6-10(9)22(14)20-13)21-4-3-8(7-21)16(25)26/h3-7H,2H2,1H3,(H,18,24)(H,25,26).
What are the key properties of 1-(2-ethoxycarbonyl-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl)pyrrole-3-carboxylic acid?
1-(2-ethoxycarbonyl-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl)pyrrole-3-carboxylic acid has a molecular weight of 412.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxycarbonyl-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 11742400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).