3-methyl-2-(4-methylphenyl)-4-oxido-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide

C16H18N2O2 — CID 5044041

IUPAC3-methyl-2-(4-methylphenyl)-4-oxido-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide
SMILESCc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCC3)cc1
InChIInChI=1S/C16H18N2O2/c1-11-7-9-13(10-8-11)16-12(2)17(19)14-5-3-4-6-15(14)18(16)20/h7-10H,3-6H2,1-2H3
InChIKeyNNLZCDPCFLBHEC-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.91
Rot. Bonds1

About 3-methyl-2-(4-methylphenyl)-4-oxido-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide

3-methyl-2-(4-methylphenyl)-4-oxido-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide (PubChem CID 5044041) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-methyl-2-(4-methylphenyl)-4-oxido-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide.

Molecular Properties

Compound Name3-methyl-2-(4-methylphenyl)-4-oxido-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide
PubChem CID5044041
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-methyl-2-(4-methylphenyl)-4-oxido-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide
SMILESCc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCC3)cc1
InChIInChI=1S/C16H18N2O2/c1-11-7-9-13(10-8-11)16-12(2)17(19)14-5-3-4-6-15(14)18(16)20/h7-10H,3-6H2,1-2H3
InChIKeyNNLZCDPCFLBHEC-UHFFFAOYSA-N
XLogP2.91
TPSA50.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-2-(4-methylphenyl)-4-oxido-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide 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 3-methyl-2-(4-methylphenyl)-4-oxido-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide?
The IUPAC name of 3-methyl-2-(4-methylphenyl)-4-oxido-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide (CID 5044041) is 3-methyl-2-(4-methylphenyl)-4-oxido-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide.
What is the SMILES notation for 3-methyl-2-(4-methylphenyl)-4-oxido-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide?
The canonical SMILES for 3-methyl-2-(4-methylphenyl)-4-oxido-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide is Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCC3)cc1.
What is the InChIKey of 3-methyl-2-(4-methylphenyl)-4-oxido-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide?
The InChIKey is NNLZCDPCFLBHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-7-9-13(10-8-11)16-12(2)17(19)14-5-3-4-6-15(14)18(16)20/h7-10H,3-6H2,1-2H3.
What are the key properties of 3-methyl-2-(4-methylphenyl)-4-oxido-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide?
3-methyl-2-(4-methylphenyl)-4-oxido-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide has a molecular weight of 270.33 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylphenyl)-4-oxido-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide is sourced from PubChem (CID 5044041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).