6,7-dimethoxy-4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile

C17H13N3O4 — CID 12008093

IUPAC6,7-dimethoxy-4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile
SMILESCOc1cc2c(cc1OC)[n+](=O)c(C#N)c(-c1ccccc1)n2[O-]
InChIInChI=1S/C17H13N3O4/c1-23-15-8-12-13(9-16(15)24-2)20(22)17(14(10-18)19(12)21)11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyWJEHLXUOSVORIE-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.46
Rot. Bonds3

About 6,7-dimethoxy-4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile

6,7-dimethoxy-4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile (PubChem CID 12008093) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 6,7-dimethoxy-4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile
PubChem CID12008093
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name6,7-dimethoxy-4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile
SMILESCOc1cc2c(cc1OC)[n+](=O)c(C#N)c(-c1ccccc1)n2[O-]
InChIInChI=1S/C17H13N3O4/c1-23-15-8-12-13(9-16(15)24-2)20(22)17(14(10-18)19(12)21)11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyWJEHLXUOSVORIE-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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Related Compounds

3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
CID 25111135
7-fluoro-4-oxido-1-oxo-3-phenyl-6-pyrrolidin-1-ylquinoxalin-1-ium-2-carbonitrile
CID 5311567
methyl 4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate
CID 11674682
3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
CID 11637673
6,7-dimethyl-4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile
CID 25111574
methyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate
CID 11544290
3-(4-chlorophenyl)-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
CID 11660013
3-(4-chlorophenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
CID 11594562
4-methoxy-2-oxo-1-phenylpyridine-3-carbonitrile
CID 134852331
4-methoxy-1-phenylnaphthalene-2-carbonitrile
CID 24974972
2,7-dimethoxy-9-methyl-3,6-diphenylcarbazole
CID 143239757
6,7-dimethoxy-2-(4-methoxyphenyl)-1-phenylisoquinolin-3-one
CID 134913131

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile?
The IUPAC name of 6,7-dimethoxy-4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile (CID 12008093) is 6,7-dimethoxy-4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile is COc1cc2c(cc1OC)[n+](=O)c(C#N)c(-c1ccccc1)n2[O-].
What is the InChIKey of 6,7-dimethoxy-4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile?
The InChIKey is WJEHLXUOSVORIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-23-15-8-12-13(9-16(15)24-2)20(22)17(14(10-18)19(12)21)11-6-4-3-5-7-11/h3-9H,1-2H3.
What are the key properties of 6,7-dimethoxy-4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile?
6,7-dimethoxy-4-oxido-1-oxo-3-phenylquinoxalin-1-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 6,7-dimethoxy-4-oxido-1-oxo-3-phenylquinoxalin-1-ium-2-carbonitrile is sourced from PubChem (CID 12008093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).