7-imidazol-1-yl-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile

C12H7N5O2 — CID 11777025

IUPAC7-imidazol-1-yl-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile
SMILESN#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1-n1ccnc1
InChIInChI=1S/C12H7N5O2/c13-5-7-3-8-9(16-12(19)11(18)15-8)4-10(7)17-2-1-14-6-17/h1-4,6H,(H,15,18)(H,16,19)
InChIKeyBILUJZAADUHZEY-UHFFFAOYSA-N
MW253.22 g/mol
LogP0.27
Rot. Bonds1

About 7-imidazol-1-yl-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile

7-imidazol-1-yl-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile (PubChem CID 11777025) has the molecular formula C12H7N5O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 7-imidazol-1-yl-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile.

Molecular Properties

Compound Name7-imidazol-1-yl-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile
PubChem CID11777025
Molecular FormulaC12H7N5O2
Molecular Weight253.22 g/mol
Exact Mass253.06
IUPAC Name7-imidazol-1-yl-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile
SMILESN#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1-n1ccnc1
InChIInChI=1S/C12H7N5O2/c13-5-7-3-8-9(16-12(19)11(18)15-8)4-10(7)17-2-1-14-6-17/h1-4,6H,(H,15,18)(H,16,19)
InChIKeyBILUJZAADUHZEY-UHFFFAOYSA-N
XLogP0.27
TPSA107.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 7-imidazol-1-yl-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile?
The IUPAC name of 7-imidazol-1-yl-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile (CID 11777025) is 7-imidazol-1-yl-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile.
What is the SMILES notation for 7-imidazol-1-yl-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile?
The canonical SMILES for 7-imidazol-1-yl-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile is N#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1-n1ccnc1.
What is the InChIKey of 7-imidazol-1-yl-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile?
The InChIKey is BILUJZAADUHZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O2/c13-5-7-3-8-9(16-12(19)11(18)15-8)4-10(7)17-2-1-14-6-17/h1-4,6H,(H,15,18)(H,16,19).
What are the key properties of 7-imidazol-1-yl-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile?
7-imidazol-1-yl-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile has a molecular weight of 253.22 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imidazol-1-yl-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 11777025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).