methyl 4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate

C19H15N3O4 — CID 11674682

IUPACmethyl 4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c(C#N)[n+](=O)c3cc(C)c(C)cc3n2[O-])cc1
InChIInChI=1S/C19H15N3O4/c1-11-8-15-16(9-12(11)2)22(25)18(17(10-20)21(15)24)13-4-6-14(7-5-13)19(23)26-3/h4-9H,1-3H3
InChIKeyDWXOYSAILRYDCW-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.84
Rot. Bonds2

About methyl 4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate

methyl 4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate (PubChem CID 11674682) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is methyl 4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate
PubChem CID11674682
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Namemethyl 4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c(C#N)[n+](=O)c3cc(C)c(C)cc3n2[O-])cc1
InChIInChI=1S/C19H15N3O4/c1-11-8-15-16(9-12(11)2)22(25)18(17(10-20)21(15)24)13-4-6-14(7-5-13)19(23)26-3/h4-9H,1-3H3
InChIKeyDWXOYSAILRYDCW-UHFFFAOYSA-N
XLogP2.84
TPSA101.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.84
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

methyl 4-(3-cyano-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate
CID 11544290
3-(4-methoxyphenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
CID 25111135
10-hydroxy-7,8-dimethyl-5-oxophenazin-5-ium-2-amine
CID 171429197
methyl 4-methylbenzoate
CID 91113291
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
methyl 4-(2-cyano-5-phenylphenyl)benzoate
CID 138707085
dimethyl 9-(4-cyanophenyl)carbazole-3,6-dicarboxylate
CID 146674997
methyl 4-[2-[4-[1-(4-methoxycarbonylphenyl)-3,4-bis[2-(4-methoxycarbonylphenyl)ethynyl]-5-[4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]pyrrol-2-yl]phenyl]ethynyl]benzoate
CID 122233428
methyl 4-[1-tert-butyl-6-(2,6-dimethyl-4-pyridinyl)-3-methylindol-2-yl]benzoate
CID 167138835
methyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate
CID 11428974
methyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate
CID 71499554

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate?
The IUPAC name of methyl 4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate (CID 11674682) is methyl 4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate.
What is the SMILES notation for methyl 4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate?
The canonical SMILES for methyl 4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate is COC(=O)c1ccc(-c2c(C#N)[n+](=O)c3cc(C)c(C)cc3n2[O-])cc1.
What is the InChIKey of methyl 4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate?
The InChIKey is DWXOYSAILRYDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-11-8-15-16(9-12(11)2)22(25)18(17(10-20)21(15)24)13-4-6-14(7-5-13)19(23)26-3/h4-9H,1-3H3.
What are the key properties of methyl 4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate?
methyl 4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate has a molecular weight of 349.35 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyano-6,7-dimethyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)benzoate is sourced from PubChem (CID 11674682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).