1-(2,2-dimethoxyethyl)-5-methoxy-4-oxo-6-(oxocarbamoyl)pyridine-3-carboxylic acid

C12H14N2O8 — CID 122417676

IUPAC1-(2,2-dimethoxyethyl)-5-methoxy-4-oxo-6-(oxocarbamoyl)pyridine-3-carboxylic acid
SMILESCOc1c(C(=O)N=O)n(CC(OC)OC)cc(C(=O)O)c1=O
InChIInChI=1S/C12H14N2O8/c1-20-7(21-2)5-14-4-6(12(17)18)9(15)10(22-3)8(14)11(16)13-19/h4,7H,5H2,1-3H3,(H,17,18)
InChIKeyOPMWRDSXCUBVJX-UHFFFAOYSA-N
MW314.25 g/mol
LogP0.08
Rot. Bonds7

About 1-(2,2-dimethoxyethyl)-5-methoxy-4-oxo-6-(oxocarbamoyl)pyridine-3-carboxylic acid

1-(2,2-dimethoxyethyl)-5-methoxy-4-oxo-6-(oxocarbamoyl)pyridine-3-carboxylic acid (PubChem CID 122417676) has the molecular formula C12H14N2O8 and a molecular weight of 314.25 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-5-methoxy-4-oxo-6-(oxocarbamoyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-5-methoxy-4-oxo-6-(oxocarbamoyl)pyridine-3-carboxylic acid
PubChem CID122417676
Molecular FormulaC12H14N2O8
Molecular Weight314.25 g/mol
Exact Mass314.08
IUPAC Name1-(2,2-dimethoxyethyl)-5-methoxy-4-oxo-6-(oxocarbamoyl)pyridine-3-carboxylic acid
SMILESCOc1c(C(=O)N=O)n(CC(OC)OC)cc(C(=O)O)c1=O
InChIInChI=1S/C12H14N2O8/c1-20-7(21-2)5-14-4-6(12(17)18)9(15)10(22-3)8(14)11(16)13-19/h4,7H,5H2,1-3H3,(H,17,18)
InChIKeyOPMWRDSXCUBVJX-UHFFFAOYSA-N
XLogP0.08
TPSA133.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid
CID 53469000
1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid
CID 134830452
methyl 5-carboxyoxy-1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 129018252
methyl 1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 129018248
6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3566558
6-formyl-5-methoxy-1-[(4-methyl-2-oxa-4-azabicyclo[3.2.1]octan-3-yl)methyl]-4-oxopyridine-3-carboxylic acid
CID 142624853
1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylic acid
CID 142486641
1-(2,2-dihydroxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;bis((1R,11S,13S)-N-[(4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid
CID 158069960
1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid
CID 71660714
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2-hydroxy-2-methoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 130392580
1-(2,2-dimethoxyethyl)-2-oxo-6-phenylpyridine-3-carboxylic acid
CID 19695842
9-methoxy-1,8-dioxo-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;methoxyethane
CID 145112117

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-5-methoxy-4-oxo-6-(oxocarbamoyl)pyridine-3-carboxylic acid?
The IUPAC name of 1-(2,2-dimethoxyethyl)-5-methoxy-4-oxo-6-(oxocarbamoyl)pyridine-3-carboxylic acid (CID 122417676) is 1-(2,2-dimethoxyethyl)-5-methoxy-4-oxo-6-(oxocarbamoyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-5-methoxy-4-oxo-6-(oxocarbamoyl)pyridine-3-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-5-methoxy-4-oxo-6-(oxocarbamoyl)pyridine-3-carboxylic acid is COc1c(C(=O)N=O)n(CC(OC)OC)cc(C(=O)O)c1=O.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-5-methoxy-4-oxo-6-(oxocarbamoyl)pyridine-3-carboxylic acid?
The InChIKey is OPMWRDSXCUBVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O8/c1-20-7(21-2)5-14-4-6(12(17)18)9(15)10(22-3)8(14)11(16)13-19/h4,7H,5H2,1-3H3,(H,17,18).
What are the key properties of 1-(2,2-dimethoxyethyl)-5-methoxy-4-oxo-6-(oxocarbamoyl)pyridine-3-carboxylic acid?
1-(2,2-dimethoxyethyl)-5-methoxy-4-oxo-6-(oxocarbamoyl)pyridine-3-carboxylic acid has a molecular weight of 314.25 g/mol, XLogP of 0.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-5-methoxy-4-oxo-6-(oxocarbamoyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 122417676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).