6-(4-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione

C12H9N5O4 — CID 10469275

IUPAC6-(4-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1cn(-c2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H9N5O4/c1-6-4-16(5-13-6)9-2-7-8(3-10(9)17(20)21)15-12(19)11(18)14-7/h2-5H,1H3,(H,14,18)(H,15,19)
InChIKeyWBBYUNAZUPKVSP-UHFFFAOYSA-N
MW287.24 g/mol
LogP0.62
Rot. Bonds2

About 6-(4-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione

6-(4-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10469275) has the molecular formula C12H9N5O4 and a molecular weight of 287.24 g/mol. Its IUPAC name is 6-(4-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-(4-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10469275
Molecular FormulaC12H9N5O4
Molecular Weight287.24 g/mol
Exact Mass287.07
IUPAC Name6-(4-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1cn(-c2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H9N5O4/c1-6-4-16(5-13-6)9-2-7-8(3-10(9)17(20)21)15-12(19)11(18)14-7/h2-5H,1H3,(H,14,18)(H,15,19)
InChIKeyWBBYUNAZUPKVSP-UHFFFAOYSA-N
XLogP0.62
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 50.62
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
6-(1H-Imidazol-1-yl)-7-nitro-2,3(1H,4H)-quinoxalinedione
CID 5486547
1-methyl-4-nitro-N-(3-nitrophenyl)-1H-imidazole-5-carboxamide
CID 2834294
2-(2-methyl-4-nitro-1H-imidazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 2843926
2-(benzimidazol-1-yl)-N-(3-nitrophenyl)acetamide
CID 3116809
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-(4-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-(4-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione (CID 10469275) is 6-(4-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-(4-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-(4-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione is Cc1cn(-c2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])cn1.
What is the InChIKey of 6-(4-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is WBBYUNAZUPKVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O4/c1-6-4-16(5-13-6)9-2-7-8(3-10(9)17(20)21)15-12(19)11(18)14-7/h2-5H,1H3,(H,14,18)(H,15,19).
What are the key properties of 6-(4-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
6-(4-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 287.24 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10469275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).