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

C13H11N5O4 — CID 10017725

IUPAC6-(2-ethylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESCCc1nccn1-c1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O4/c1-2-11-14-3-4-17(11)9-5-7-8(6-10(9)18(21)22)16-13(20)12(19)15-7/h3-6H,2H2,1H3,(H,15,19)(H,16,20)
InChIKeyRCKRTMMBJNXVQC-UHFFFAOYSA-N
MW301.26 g/mol
LogP0.87
Rot. Bonds3

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

6-(2-ethylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10017725) has the molecular formula C13H11N5O4 and a molecular weight of 301.26 g/mol. Its IUPAC name is 6-(2-ethylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-(2-ethylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10017725
Molecular FormulaC13H11N5O4
Molecular Weight301.26 g/mol
Exact Mass301.08
IUPAC Name6-(2-ethylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESCCc1nccn1-c1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O4/c1-2-11-14-3-4-17(11)9-5-7-8(6-10(9)18(21)22)16-13(20)12(19)15-7/h3-6H,2H2,1H3,(H,15,19)(H,16,20)
InChIKeyRCKRTMMBJNXVQC-UHFFFAOYSA-N
XLogP0.87
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 50.87
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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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-(2-ethylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione (CID 10017725) is 6-(2-ethylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-(2-ethylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-(2-ethylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione is CCc1nccn1-c1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-].
What is the InChIKey of 6-(2-ethylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is RCKRTMMBJNXVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O4/c1-2-11-14-3-4-17(11)9-5-7-8(6-10(9)18(21)22)16-13(20)12(19)15-7/h3-6H,2H2,1H3,(H,15,19)(H,16,20).
What are the key properties of 6-(2-ethylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
6-(2-ethylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 301.26 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10017725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).