8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

C12H7N7O3 — CID 10851501

IUPAC8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc2n2cnnc12
InChIInChI=1S/C12H7N7O3/c20-12-11-16-14-6-18(11)8-4-9(17-2-1-13-5-17)10(19(21)22)3-7(8)15-12/h1-6H,(H,15,20)
InChIKeyUMHGSQOYVDDXIA-UHFFFAOYSA-N
MW297.23 g/mol
LogP0.66
Rot. Bonds2

About 8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 10851501) has the molecular formula C12H7N7O3 and a molecular weight of 297.23 g/mol. Its IUPAC name is 8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID10851501
Molecular FormulaC12H7N7O3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Name8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc2n2cnnc12
InChIInChI=1S/C12H7N7O3/c20-12-11-16-14-6-18(11)8-4-9(17-2-1-13-5-17)10(19(21)22)3-7(8)15-12/h1-6H,(H,15,20)
InChIKeyUMHGSQOYVDDXIA-UHFFFAOYSA-N
XLogP0.66
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 50.66
H-Bond Donors ≤ 51
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

6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 5486547
6-imidazol-1-yl-4-(3-methylbutyl)-7-nitro-1H-quinoxaline-2,3-dione
CID 10641103
4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate
CID 19101622
2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate
CID 19101568
6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid
CID 70299055
sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid
CID 173295954
5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid
CID 18695393
2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid
CID 67558950
ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate
CID 170341283
sodium (7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxalin-1-id-2-ylidene)cyanamide
CID 22973110
6-imidazol-1-yl-7-nitroquinoxaline-2,3-dione;hydrochloride
CID 78393024
1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole
CID 103594395

Frequently Asked Questions

What is the IUPAC name of 8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 10851501) is 8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is O=c1[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc2n2cnnc12.
What is the InChIKey of 8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is UMHGSQOYVDDXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N7O3/c20-12-11-16-14-6-18(11)8-4-9(17-2-1-13-5-17)10(19(21)22)3-7(8)15-12/h1-6H,(H,15,20).
What are the key properties of 8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 297.23 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 10851501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).