6,7-di(imidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione

C14H10N6O2 — CID 10469679

IUPAC6,7-di(imidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(-n3ccnc3)c(-n3ccnc3)cc2[nH]c1=O
InChIInChI=1S/C14H10N6O2/c21-13-14(22)18-10-6-12(20-4-2-16-8-20)11(5-9(10)17-13)19-3-1-15-7-19/h1-8H,(H,17,21)(H,18,22)
InChIKeyYTNHXHMTXRURHI-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.59
Rot. Bonds2

About 6,7-di(imidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione

6,7-di(imidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10469679) has the molecular formula C14H10N6O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 6,7-di(imidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6,7-di(imidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10469679
Molecular FormulaC14H10N6O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Name6,7-di(imidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(-n3ccnc3)c(-n3ccnc3)cc2[nH]c1=O
InChIInChI=1S/C14H10N6O2/c21-13-14(22)18-10-6-12(20-4-2-16-8-20)11(5-9(10)17-13)19-3-1-15-7-19/h1-8H,(H,17,21)(H,18,22)
InChIKeyYTNHXHMTXRURHI-UHFFFAOYSA-N
XLogP0.59
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-di(imidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6,7-di(imidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione (CID 10469679) is 6,7-di(imidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6,7-di(imidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6,7-di(imidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2cc(-n3ccnc3)c(-n3ccnc3)cc2[nH]c1=O.
What is the InChIKey of 6,7-di(imidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is YTNHXHMTXRURHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O2/c21-13-14(22)18-10-6-12(20-4-2-16-8-20)11(5-9(10)17-13)19-3-1-15-7-19/h1-8H,(H,17,21)(H,18,22).
What are the key properties of 6,7-di(imidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione?
6,7-di(imidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 294.27 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-di(imidazol-1-yl)-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10469679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).