8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid

C12H8N6O6 — CID 11484359

IUPAC8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESCC(=O)Nc1cc2c(cc1[N+](=O)[O-])[nH]c(=O)c1nc(C(=O)O)nn12
InChIInChI=1S/C12H8N6O6/c1-4(19)13-6-2-7-5(3-8(6)18(23)24)14-11(20)10-15-9(12(21)22)16-17(7)10/h2-3H,1H3,(H,13,19)(H,14,20)(H,21,22)
InChIKeyWSICKTBFTGIFKE-UHFFFAOYSA-N
MW332.23 g/mol
LogP0.14
Rot. Bonds3

About 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid

8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (PubChem CID 11484359) has the molecular formula C12H8N6O6 and a molecular weight of 332.23 g/mol. Its IUPAC name is 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
PubChem CID11484359
Molecular FormulaC12H8N6O6
Molecular Weight332.23 g/mol
Exact Mass332.05
IUPAC Name8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESCC(=O)Nc1cc2c(cc1[N+](=O)[O-])[nH]c(=O)c1nc(C(=O)O)nn12
InChIInChI=1S/C12H8N6O6/c1-4(19)13-6-2-7-5(3-8(6)18(23)24)14-11(20)10-15-9(12(21)22)16-17(7)10/h2-3H,1H3,(H,13,19)(H,14,20)(H,21,22)
InChIKeyWSICKTBFTGIFKE-UHFFFAOYSA-N
XLogP0.14
TPSA172.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

7-Nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 10130815
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
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-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
[1,2,4]Triazolo[1,5-a]quinoxaline-2-carboxylic acid, 4,5-dihydro-4-oxo-
CID 10263231
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 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (CID 11484359) is 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is CC(=O)Nc1cc2c(cc1[N+](=O)[O-])[nH]c(=O)c1nc(C(=O)O)nn12.
What is the InChIKey of 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The InChIKey is WSICKTBFTGIFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O6/c1-4(19)13-6-2-7-5(3-8(6)18(23)24)14-11(20)10-15-9(12(21)22)16-17(7)10/h2-3H,1H3,(H,13,19)(H,14,20)(H,21,22).
What are the key properties of 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid has a molecular weight of 332.23 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetamido-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 11484359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).