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

C13H9N7O3 — CID 10852489

IUPAC8-imidazol-1-yl-1-methyl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCc1nnc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccnc4)cc3n12
InChIInChI=1S/C13H9N7O3/c1-7-16-17-12-13(21)15-8-4-11(20(22)23)10(5-9(8)19(7)12)18-3-2-14-6-18/h2-6H,1H3,(H,15,21)
InChIKeyQQKXZRLNQQVLRZ-UHFFFAOYSA-N
MW311.26 g/mol
LogP0.97
Rot. Bonds2

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

8-imidazol-1-yl-1-methyl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 10852489) has the molecular formula C13H9N7O3 and a molecular weight of 311.26 g/mol. Its IUPAC name is 8-imidazol-1-yl-1-methyl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name8-imidazol-1-yl-1-methyl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID10852489
Molecular FormulaC13H9N7O3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Name8-imidazol-1-yl-1-methyl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCc1nnc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccnc4)cc3n12
InChIInChI=1S/C13H9N7O3/c1-7-16-17-12-13(21)15-8-4-11(20(22)23)10(5-9(8)19(7)12)18-3-2-14-6-18/h2-6H,1H3,(H,15,21)
InChIKeyQQKXZRLNQQVLRZ-UHFFFAOYSA-N
XLogP0.97
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 50.97
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'}

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

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Related Compounds

6-(1H-Imidazol-1-yl)-7-nitro-2,3(1H,4H)-quinoxalinedione
CID 5486547
YM-90K Free base
CID 5486548
6-(2-Ethylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 10017725
6-(2-Methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 10085429
7-Nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 10130815
1-hydroxy-7-(1H-imidazol-1-yl)-6-nitro-2,3(1H,4H)-quinoxalinedione
CID 10356805
8-imidazol-1-yl-7-nitro-5H-imidazo[1,2-a]quinoxalin-4-one
CID 10357188
6-(4-Methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 10469275
6,7-Di(imidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione
CID 10469679
6-Nitro-7-(4-nitroimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione
CID 10471113
1-hydroxy-6-(1-imidazolyl)-7-nitroquinoxaline-2,3-(1H,4H)-dione
CID 10493636
2,3-Quinoxalinedione, 1,4-dihydro-7-(1H-imidazol-1-yl)-6-nitro-1-propyl-
CID 10495528

Frequently Asked Questions

What is the IUPAC name of 8-imidazol-1-yl-1-methyl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 8-imidazol-1-yl-1-methyl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 10852489) is 8-imidazol-1-yl-1-methyl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 8-imidazol-1-yl-1-methyl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 8-imidazol-1-yl-1-methyl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is Cc1nnc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccnc4)cc3n12.
What is the InChIKey of 8-imidazol-1-yl-1-methyl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is QQKXZRLNQQVLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N7O3/c1-7-16-17-12-13(21)15-8-4-11(20(22)23)10(5-9(8)19(7)12)18-3-2-14-6-18/h2-6H,1H3,(H,15,21).
What are the key properties of 8-imidazol-1-yl-1-methyl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
8-imidazol-1-yl-1-methyl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 311.26 g/mol, XLogP of 0.97, 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-1-methyl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 10852489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).