2-(4-methylphenyl)-1-oxidoquinoxalin-1-ium

C15H12N2O — CID 59738563

IUPAC2-(4-methylphenyl)-1-oxidoquinoxalin-1-ium
SMILESCc1ccc(-c2cnc3ccccc3[n+]2[O-])cc1
InChIInChI=1S/C15H12N2O/c1-11-6-8-12(9-7-11)15-10-16-13-4-2-3-5-14(13)17(15)18/h2-10H,1H3
InChIKeyHEINVARUPKGJAY-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.84
Rot. Bonds1

About 2-(4-methylphenyl)-1-oxidoquinoxalin-1-ium

2-(4-methylphenyl)-1-oxidoquinoxalin-1-ium (PubChem CID 59738563) has the molecular formula C15H12N2O and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-oxidoquinoxalin-1-ium.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-oxidoquinoxalin-1-ium
PubChem CID59738563
Molecular FormulaC15H12N2O
Molecular Weight236.27 g/mol
Exact Mass236.09
IUPAC Name2-(4-methylphenyl)-1-oxidoquinoxalin-1-ium
SMILESCc1ccc(-c2cnc3ccccc3[n+]2[O-])cc1
InChIInChI=1S/C15H12N2O/c1-11-6-8-12(9-7-11)15-10-16-13-4-2-3-5-14(13)17(15)18/h2-10H,1H3
InChIKeyHEINVARUPKGJAY-UHFFFAOYSA-N
XLogP2.84
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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 2-(4-methylphenyl)-1-oxidoquinoxalin-1-ium?
The IUPAC name of 2-(4-methylphenyl)-1-oxidoquinoxalin-1-ium (CID 59738563) is 2-(4-methylphenyl)-1-oxidoquinoxalin-1-ium.
What is the SMILES notation for 2-(4-methylphenyl)-1-oxidoquinoxalin-1-ium?
The canonical SMILES for 2-(4-methylphenyl)-1-oxidoquinoxalin-1-ium is Cc1ccc(-c2cnc3ccccc3[n+]2[O-])cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-oxidoquinoxalin-1-ium?
The InChIKey is HEINVARUPKGJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O/c1-11-6-8-12(9-7-11)15-10-16-13-4-2-3-5-14(13)17(15)18/h2-10H,1H3.
What are the key properties of 2-(4-methylphenyl)-1-oxidoquinoxalin-1-ium?
2-(4-methylphenyl)-1-oxidoquinoxalin-1-ium has a molecular weight of 236.27 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-oxidoquinoxalin-1-ium is sourced from PubChem (CID 59738563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).