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

C17H13N3O3 — CID 25111458

IUPAC7-methoxy-3-(4-methylphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
SMILESCOc1ccc2c(c1)n([O-])c(C#N)c(-c1ccc(C)cc1)[n+]2=O
InChIInChI=1S/C17H13N3O3/c1-11-3-5-12(6-4-11)17-16(10-18)19(21)15-9-13(23-2)7-8-14(15)20(17)22/h3-9H,1-2H3
InChIKeyOAMYEXGXNOTRKR-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.76
Rot. Bonds2

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

7-methoxy-3-(4-methylphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile (PubChem CID 25111458) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 7-methoxy-3-(4-methylphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile.

Molecular Properties

Compound Name7-methoxy-3-(4-methylphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
PubChem CID25111458
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name7-methoxy-3-(4-methylphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
SMILESCOc1ccc2c(c1)n([O-])c(C#N)c(-c1ccc(C)cc1)[n+]2=O
InChIInChI=1S/C17H13N3O3/c1-11-3-5-12(6-4-11)17-16(10-18)19(21)15-9-13(23-2)7-8-14(15)20(17)22/h3-9H,1-2H3
InChIKeyOAMYEXGXNOTRKR-UHFFFAOYSA-N
XLogP2.76
TPSA83.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.76
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 7-methoxy-3-(4-methylphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The IUPAC name of 7-methoxy-3-(4-methylphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile (CID 25111458) is 7-methoxy-3-(4-methylphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile.
What is the SMILES notation for 7-methoxy-3-(4-methylphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The canonical SMILES for 7-methoxy-3-(4-methylphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile is COc1ccc2c(c1)n([O-])c(C#N)c(-c1ccc(C)cc1)[n+]2=O.
What is the InChIKey of 7-methoxy-3-(4-methylphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The InChIKey is OAMYEXGXNOTRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-11-3-5-12(6-4-11)17-16(10-18)19(21)15-9-13(23-2)7-8-14(15)20(17)22/h3-9H,1-2H3.
What are the key properties of 7-methoxy-3-(4-methylphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
7-methoxy-3-(4-methylphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile has a molecular weight of 307.31 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(4-methylphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile is sourced from PubChem (CID 25111458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).