ethyl 8-amino-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

C12H10N6O5 — CID 11324590

IUPACethyl 8-amino-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(N)cc3n2n1
InChIInChI=1S/C12H10N6O5/c1-2-23-12(20)9-15-10-11(19)14-6-4-7(18(21)22)5(13)3-8(6)17(10)16-9/h3-4H,2,13H2,1H3,(H,14,19)
InChIKeyGGRJEKBVVSTFIJ-UHFFFAOYSA-N
MW318.25 g/mol
LogP0.24
Rot. Bonds3

About ethyl 8-amino-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

ethyl 8-amino-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (PubChem CID 11324590) has the molecular formula C12H10N6O5 and a molecular weight of 318.25 g/mol. Its IUPAC name is ethyl 8-amino-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-amino-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
PubChem CID11324590
Molecular FormulaC12H10N6O5
Molecular Weight318.25 g/mol
Exact Mass318.07
IUPAC Nameethyl 8-amino-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(N)cc3n2n1
InChIInChI=1S/C12H10N6O5/c1-2-23-12(20)9-15-10-11(19)14-6-4-7(18(21)22)5(13)3-8(6)17(10)16-9/h3-4H,2,13H2,1H3,(H,14,19)
InChIKeyGGRJEKBVVSTFIJ-UHFFFAOYSA-N
XLogP0.24
TPSA158.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Ethyl 4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 10422626
7-Nitro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10754847
Ethyl 7-amino-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 10849846
8-Amino-7-nitro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11150446
Diethyl 4,5-dihydro-4-oxo-1,2,4-triazolo[1,5-a]quinoxaline-2,5-dicarboxylate
CID 11493648
Isopropyl 4,5-dihydro-4-oxo-1,2,4-triazolo[1,5-a]quinoxaline-2-carboxylate
CID 11521902
8-Amino-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid ethyl ester
CID 11558128
Ethyl 8-acetamido-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 44405058
7,8-dinitro-1,2,4-triazolo[4,3-a]quinoxalin-4(5H)-one
CID 10378701
7-Chloro-8-nitro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10781219
8-Acetylamino-7-nitro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11484359
8-Chloro-6-nitro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10638653

Frequently Asked Questions

What is the IUPAC name of ethyl 8-amino-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 8-amino-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate (CID 11324590) is ethyl 8-amino-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 8-amino-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 8-amino-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(N)cc3n2n1.
What is the InChIKey of ethyl 8-amino-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
The InChIKey is GGRJEKBVVSTFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O5/c1-2-23-12(20)9-15-10-11(19)14-6-4-7(18(21)22)5(13)3-8(6)17(10)16-9/h3-4H,2,13H2,1H3,(H,14,19).
What are the key properties of ethyl 8-amino-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate?
ethyl 8-amino-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate has a molecular weight of 318.25 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-amino-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 11324590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).