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

C17H13N3O4 — CID 25111134

IUPAC7-methoxy-3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
SMILESCOc1ccc(-c2c(C#N)n([O-])c3cc(OC)ccc3[n+]2=O)cc1
InChIInChI=1S/C17H13N3O4/c1-23-12-5-3-11(4-6-12)17-16(10-18)19(21)15-9-13(24-2)7-8-14(15)20(17)22/h3-9H,1-2H3
InChIKeyAGGXQRMRMRWOLU-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.46
Rot. Bonds3

About 7-methoxy-3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile

7-methoxy-3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile (PubChem CID 25111134) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 7-methoxy-3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile.

Molecular Properties

Compound Name7-methoxy-3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
PubChem CID25111134
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name7-methoxy-3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
SMILESCOc1ccc(-c2c(C#N)n([O-])c3cc(OC)ccc3[n+]2=O)cc1
InChIInChI=1S/C17H13N3O4/c1-23-12-5-3-11(4-6-12)17-16(10-18)19(21)15-9-13(24-2)7-8-14(15)20(17)22/h3-9H,1-2H3
InChIKeyAGGXQRMRMRWOLU-UHFFFAOYSA-N
XLogP2.46
TPSA93.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7-methoxy-3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The IUPAC name of 7-methoxy-3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile (CID 25111134) is 7-methoxy-3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile.
What is the SMILES notation for 7-methoxy-3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The canonical SMILES for 7-methoxy-3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile is COc1ccc(-c2c(C#N)n([O-])c3cc(OC)ccc3[n+]2=O)cc1.
What is the InChIKey of 7-methoxy-3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The InChIKey is AGGXQRMRMRWOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-23-12-5-3-11(4-6-12)17-16(10-18)19(21)15-9-13(24-2)7-8-14(15)20(17)22/h3-9H,1-2H3.
What are the key properties of 7-methoxy-3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
7-methoxy-3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile has a molecular weight of 323.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile is sourced from PubChem (CID 25111134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).