3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile

C18H15N3O3 — CID 25111135

IUPAC3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
SMILESCOc1ccc(-c2c(C#N)[n+](=O)c3cc(C)c(C)cc3n2[O-])cc1
InChIInChI=1S/C18H15N3O3/c1-11-8-15-16(9-12(11)2)21(23)18(17(10-19)20(15)22)13-4-6-14(24-3)7-5-13/h4-9H,1-3H3
InChIKeyURCQAJSVONHCLU-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.07
Rot. Bonds2

About 3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile

3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile (PubChem CID 25111135) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
PubChem CID25111135
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
SMILESCOc1ccc(-c2c(C#N)[n+](=O)c3cc(C)c(C)cc3n2[O-])cc1
InChIInChI=1S/C18H15N3O3/c1-11-8-15-16(9-12(11)2)21(23)18(17(10-19)20(15)22)13-4-6-14(24-3)7-5-13/h4-9H,1-3H3
InChIKeyURCQAJSVONHCLU-UHFFFAOYSA-N
XLogP3.07
TPSA83.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
The IUPAC name of 3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile (CID 25111135) is 3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile is COc1ccc(-c2c(C#N)[n+](=O)c3cc(C)c(C)cc3n2[O-])cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
The InChIKey is URCQAJSVONHCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-11-8-15-16(9-12(11)2)21(23)18(17(10-19)20(15)22)13-4-6-14(24-3)7-5-13/h4-9H,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile has a molecular weight of 321.34 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile is sourced from PubChem (CID 25111135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).