3-(4-chlorophenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile

C15H8ClN3O2 — CID 11594562

IUPAC3-(4-chlorophenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C15H8ClN3O2/c16-11-7-5-10(6-8-11)15-14(9-17)18(20)12-3-1-2-4-13(12)19(15)21/h1-8H
InChIKeyGHCITZLMAPABDB-UHFFFAOYSA-N
MW297.70 g/mol
LogP3.09
Rot. Bonds1

About 3-(4-chlorophenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile

3-(4-chlorophenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile (PubChem CID 11594562) has the molecular formula C15H8ClN3O2 and a molecular weight of 297.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
PubChem CID11594562
Molecular FormulaC15H8ClN3O2
Molecular Weight297.70 g/mol
Exact Mass297.03
IUPAC Name3-(4-chlorophenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C15H8ClN3O2/c16-11-7-5-10(6-8-11)15-14(9-17)18(20)12-3-1-2-4-13(12)19(15)21/h1-8H
InChIKeyGHCITZLMAPABDB-UHFFFAOYSA-N
XLogP3.09
TPSA74.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
The IUPAC name of 3-(4-chlorophenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile (CID 11594562) is 3-(4-chlorophenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
The canonical SMILES for 3-(4-chlorophenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)n([O-])c2ccccc2[n+]1=O.
What is the InChIKey of 3-(4-chlorophenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
The InChIKey is GHCITZLMAPABDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN3O2/c16-11-7-5-10(6-8-11)15-14(9-17)18(20)12-3-1-2-4-13(12)19(15)21/h1-8H.
What are the key properties of 3-(4-chlorophenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
3-(4-chlorophenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile has a molecular weight of 297.70 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile is sourced from PubChem (CID 11594562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).