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

C18H15N3O2 — CID 11529606

IUPAC6,7-dimethyl-3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
SMILESCc1ccc(-c2c(C#N)[n+](=O)c3cc(C)c(C)cc3n2[O-])cc1
InChIInChI=1S/C18H15N3O2/c1-11-4-6-14(7-5-11)18-17(10-19)20(22)15-8-12(2)13(3)9-16(15)21(18)23/h4-9H,1-3H3
InChIKeyWAGKXVZACXUBGC-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.37
Rot. Bonds1

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

6,7-dimethyl-3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile (PubChem CID 11529606) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 6,7-dimethyl-3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name6,7-dimethyl-3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
PubChem CID11529606
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name6,7-dimethyl-3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
SMILESCc1ccc(-c2c(C#N)[n+](=O)c3cc(C)c(C)cc3n2[O-])cc1
InChIInChI=1S/C18H15N3O2/c1-11-4-6-14(7-5-11)18-17(10-19)20(22)15-8-12(2)13(3)9-16(15)21(18)23/h4-9H,1-3H3
InChIKeyWAGKXVZACXUBGC-UHFFFAOYSA-N
XLogP3.37
TPSA74.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.37
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'}

Analyze 6,7-dimethyl-3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
The IUPAC name of 6,7-dimethyl-3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile (CID 11529606) is 6,7-dimethyl-3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile.
What is the SMILES notation for 6,7-dimethyl-3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
The canonical SMILES for 6,7-dimethyl-3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile is Cc1ccc(-c2c(C#N)[n+](=O)c3cc(C)c(C)cc3n2[O-])cc1.
What is the InChIKey of 6,7-dimethyl-3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
The InChIKey is WAGKXVZACXUBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-11-4-6-14(7-5-11)18-17(10-19)20(22)15-8-12(2)13(3)9-16(15)21(18)23/h4-9H,1-3H3.
What are the key properties of 6,7-dimethyl-3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
6,7-dimethyl-3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile has a molecular weight of 305.34 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile is sourced from PubChem (CID 11529606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).