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

C16H11N3O2 — CID 11637673

IUPAC3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
SMILESCc1ccc(-c2c(C#N)[n+](=O)c3ccccc3n2[O-])cc1
InChIInChI=1S/C16H11N3O2/c1-11-6-8-12(9-7-11)16-15(10-17)18(20)13-4-2-3-5-14(13)19(16)21/h2-9H,1H3
InChIKeyGABXMBKYFYUSDC-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.75
Rot. Bonds1

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

3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile (PubChem CID 11637673) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
PubChem CID11637673
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
SMILESCc1ccc(-c2c(C#N)[n+](=O)c3ccccc3n2[O-])cc1
InChIInChI=1S/C16H11N3O2/c1-11-6-8-12(9-7-11)16-15(10-17)18(20)13-4-2-3-5-14(13)19(16)21/h2-9H,1H3
InChIKeyGABXMBKYFYUSDC-UHFFFAOYSA-N
XLogP2.75
TPSA74.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.75
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-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
The IUPAC name of 3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile (CID 11637673) is 3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile.
What is the SMILES notation for 3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
The canonical SMILES for 3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile is Cc1ccc(-c2c(C#N)[n+](=O)c3ccccc3n2[O-])cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
The InChIKey is GABXMBKYFYUSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c1-11-6-8-12(9-7-11)16-15(10-17)18(20)13-4-2-3-5-14(13)19(16)21/h2-9H,1H3.
What are the key properties of 3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile has a molecular weight of 277.28 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile is sourced from PubChem (CID 11637673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).