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

C16H11N3O3 — CID 25111026

IUPAC3-(4-methoxyphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
SMILESCOc1ccc(-c2c(C#N)[n+](=O)c3ccccc3n2[O-])cc1
InChIInChI=1S/C16H11N3O3/c1-22-12-8-6-11(7-9-12)16-15(10-17)18(20)13-4-2-3-5-14(13)19(16)21/h2-9H,1H3
InChIKeyLZJVVKXGQAMRLH-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.45
Rot. Bonds2

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

3-(4-methoxyphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile (PubChem CID 25111026) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
PubChem CID25111026
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name3-(4-methoxyphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
SMILESCOc1ccc(-c2c(C#N)[n+](=O)c3ccccc3n2[O-])cc1
InChIInChI=1S/C16H11N3O3/c1-22-12-8-6-11(7-9-12)16-15(10-17)18(20)13-4-2-3-5-14(13)19(16)21/h2-9H,1H3
InChIKeyLZJVVKXGQAMRLH-UHFFFAOYSA-N
XLogP2.45
TPSA83.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.45
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)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
The IUPAC name of 3-(4-methoxyphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile (CID 25111026) is 3-(4-methoxyphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile is COc1ccc(-c2c(C#N)[n+](=O)c3ccccc3n2[O-])cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
The InChIKey is LZJVVKXGQAMRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c1-22-12-8-6-11(7-9-12)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-methoxyphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
3-(4-methoxyphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile has a molecular weight of 293.28 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile is sourced from PubChem (CID 25111026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).