4-ethyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione

C13H11N5O4 — CID 10518372

IUPAC4-ethyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21
InChIInChI=1S/C13H11N5O4/c1-2-17-9-6-10(16-4-3-14-7-16)11(18(21)22)5-8(9)15-12(19)13(17)20/h3-7H,2H2,1H3,(H,15,19)
InChIKeyHWKMFWIFKLFYLM-UHFFFAOYSA-N
MW301.26 g/mol
LogP0.80
Rot. Bonds3

About 4-ethyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione

4-ethyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione (PubChem CID 10518372) has the molecular formula C13H11N5O4 and a molecular weight of 301.26 g/mol. Its IUPAC name is 4-ethyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-ethyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione
PubChem CID10518372
Molecular FormulaC13H11N5O4
Molecular Weight301.26 g/mol
Exact Mass301.08
IUPAC Name4-ethyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21
InChIInChI=1S/C13H11N5O4/c1-2-17-9-6-10(16-4-3-14-7-16)11(18(21)22)5-8(9)15-12(19)13(17)20/h3-7H,2H2,1H3,(H,15,19)
InChIKeyHWKMFWIFKLFYLM-UHFFFAOYSA-N
XLogP0.80
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-ethyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione (CID 10518372) is 4-ethyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-ethyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-ethyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione is CCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21.
What is the InChIKey of 4-ethyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione?
The InChIKey is HWKMFWIFKLFYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O4/c1-2-17-9-6-10(16-4-3-14-7-16)11(18(21)22)5-8(9)15-12(19)13(17)20/h3-7H,2H2,1H3,(H,15,19).
What are the key properties of 4-ethyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione?
4-ethyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione has a molecular weight of 301.26 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 10518372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).