6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride

C11H8ClN5O4 — CID 5486547

IUPAC6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
SMILESCl.O=c1[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C11H7N5O4.ClH/c17-10-11(18)14-7-4-9(16(19)20)8(3-6(7)13-10)15-2-1-12-5-15;/h1-5H,(H,13,17)(H,14,18);1H
InChIKeyUMLFDVOHVJPDIZ-UHFFFAOYSA-N
MW309.67 g/mol
LogP0.73
Rot. Bonds2

About 6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride

6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride (PubChem CID 5486547) has the molecular formula C11H8ClN5O4 and a molecular weight of 309.67 g/mol. Its IUPAC name is 6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride.

Molecular Properties

Compound Name6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
PubChem CID5486547
Molecular FormulaC11H8ClN5O4
Molecular Weight309.67 g/mol
Exact Mass309.03
IUPAC Name6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
SMILESCl.O=c1[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C11H7N5O4.ClH/c17-10-11(18)14-7-4-9(16(19)20)8(3-6(7)13-10)15-2-1-12-5-15;/h1-5H,(H,13,17)(H,14,18);1H
InChIKeyUMLFDVOHVJPDIZ-UHFFFAOYSA-N
XLogP0.73
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Zonampanel
CID 148200
N-(2-Fluoro-phenyl)-2-(2-methyl-5-nitro-imidazol-1-yl)-acetamide
CID 1080259
2-(2-methyl-4-nitro-1H-imidazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 2843926
2-(2,4-Dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 3103716
2-(2,4-Dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 3103717
YM-90K Free base
CID 5486548
6-(2-Ethylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 10017725
6-Nitro-7-(4-phenylimidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione
CID 10020705
6-(2-Methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 10085429
7-imidazol-1-yl-6-nitro-3-oxo-4H-quinoxaline-2-carboxylic acid
CID 10335014
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

Frequently Asked Questions

What is the IUPAC name of 6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride?
The IUPAC name of 6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride (CID 5486547) is 6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride.
What is the SMILES notation for 6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride?
The canonical SMILES for 6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride is Cl.O=c1[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2[nH]c1=O.
What is the InChIKey of 6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride?
The InChIKey is UMLFDVOHVJPDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O4.ClH/c17-10-11(18)14-7-4-9(16(19)20)8(3-6(7)13-10)15-2-1-12-5-15;/h1-5H,(H,13,17)(H,14,18);1H.
What are the key properties of 6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride?
6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride has a molecular weight of 309.67 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride is sourced from PubChem (CID 5486547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).