methyl 2-(4-methoxycarbonyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate

C14H12N2O6 — CID 124708625

IUPACmethyl 2-(4-methoxycarbonyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate
SMILESCOC(=O)C1=CC(=C2C=C(C(=O)OC)C=C[N+]2=O)N([O-])C=C1
InChIInChI=1S/C14H12N2O6/c1-21-13(17)9-3-5-15(19)11(7-9)12-8-10(14(18)22-2)4-6-16(12)20/h3-8H,1-2H3
InChIKeyYGRRVUSQZBFWSX-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.03
Rot. Bonds2

About methyl 2-(4-methoxycarbonyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate

methyl 2-(4-methoxycarbonyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate (PubChem CID 124708625) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is methyl 2-(4-methoxycarbonyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methoxycarbonyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate
PubChem CID124708625
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Namemethyl 2-(4-methoxycarbonyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate
SMILESCOC(=O)C1=CC(=C2C=C(C(=O)OC)C=C[N+]2=O)N([O-])C=C1
InChIInChI=1S/C14H12N2O6/c1-21-13(17)9-3-5-15(19)11(7-9)12-8-10(14(18)22-2)4-6-16(12)20/h3-8H,1-2H3
InChIKeyYGRRVUSQZBFWSX-UHFFFAOYSA-N
XLogP1.03
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 5719216
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CID 5402761
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CID 761467
methyl (2E)-2-(1-methyl-3-nitro-4-pyridinylidene)acetate
CID 21861523
methyl (2E)-2-(1-ethyl-3-nitro-4-pyridinylidene)acetate
CID 21861524
Methyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate
CID 85078912
Methyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate
CID 123799491
methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate
CID 146201046
Methyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate
CID 167170113
methyl (2Z)-1-methyl-2-(nitrosomethylidene)pyridine-4-carboxylate
CID 10087454
ethyl (2Z)-1-methyl-2-(nitrosomethylidene)pyridine-4-carboxylate
CID 10735569
methyl (2Z)-2-(1-ethyl-3-nitro-4-pyridinylidene)acetate
CID 11557634

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxycarbonyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate?
The IUPAC name of methyl 2-(4-methoxycarbonyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate (CID 124708625) is methyl 2-(4-methoxycarbonyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(4-methoxycarbonyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate?
The canonical SMILES for methyl 2-(4-methoxycarbonyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate is COC(=O)C1=CC(=C2C=C(C(=O)OC)C=C[N+]2=O)N([O-])C=C1.
What is the InChIKey of methyl 2-(4-methoxycarbonyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate?
The InChIKey is YGRRVUSQZBFWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6/c1-21-13(17)9-3-5-15(19)11(7-9)12-8-10(14(18)22-2)4-6-16(12)20/h3-8H,1-2H3.
What are the key properties of methyl 2-(4-methoxycarbonyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate?
methyl 2-(4-methoxycarbonyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate has a molecular weight of 304.26 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxycarbonyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate is sourced from PubChem (CID 124708625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).