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

C14H8N6O5 — CID 11233084

IUPAC7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4cccc4)cc3n2n1
InChIInChI=1S/C14H8N6O5/c21-13-12-16-11(14(22)23)17-19(12)8-6-9(18-3-1-2-4-18)10(20(24)25)5-7(8)15-13/h1-6H,(H,15,21)(H,22,23)
InChIKeySRCZXWOHMSWKJS-UHFFFAOYSA-N
MW340.26 g/mol
LogP0.97
Rot. Bonds3

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

7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (PubChem CID 11233084) has the molecular formula C14H8N6O5 and a molecular weight of 340.26 g/mol. Its IUPAC name is 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
PubChem CID11233084
Molecular FormulaC14H8N6O5
Molecular Weight340.26 g/mol
Exact Mass340.06
IUPAC Name7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4cccc4)cc3n2n1
InChIInChI=1S/C14H8N6O5/c21-13-12-16-11(14(22)23)17-19(12)8-6-9(18-3-1-2-4-18)10(20(24)25)5-7(8)15-13/h1-6H,(H,15,21)(H,22,23)
InChIKeySRCZXWOHMSWKJS-UHFFFAOYSA-N
XLogP0.97
TPSA148.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
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

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
7-Nitro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10754847
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
8-Amino-7-nitro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11150446
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
4-Oxo-8-pyrrol-1-yl-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11451327

Frequently Asked Questions

What is the IUPAC name of 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (CID 11233084) is 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is O=C(O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4cccc4)cc3n2n1.
What is the InChIKey of 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The InChIKey is SRCZXWOHMSWKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N6O5/c21-13-12-16-11(14(22)23)17-19(12)8-6-9(18-3-1-2-4-18)10(20(24)25)5-7(8)15-13/h1-6H,(H,15,21)(H,22,23).
What are the key properties of 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid has a molecular weight of 340.26 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4-oxo-8-pyrrol-1-yl-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 11233084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).