5-methoxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid

C8H7NO5 — CID 19960373

IUPAC5-methoxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid
SMILESCOC(=O)c1ccc(C(=O)O)[n+]([O-])c1
InChIInChI=1S/C8H7NO5/c1-14-8(12)5-2-3-6(7(10)11)9(13)4-5/h2-4H,1H3,(H,10,11)
InChIKeyGNTXKGMUTHUFBL-UHFFFAOYSA-N
MW197.15 g/mol
LogP-0.20
Rot. Bonds2

About 5-methoxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid

5-methoxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid (PubChem CID 19960373) has the molecular formula C8H7NO5 and a molecular weight of 197.15 g/mol. Its IUPAC name is 5-methoxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid
PubChem CID19960373
Molecular FormulaC8H7NO5
Molecular Weight197.15 g/mol
Exact Mass197.03
IUPAC Name5-methoxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid
SMILESCOC(=O)c1ccc(C(=O)O)[n+]([O-])c1
InChIInChI=1S/C8H7NO5/c1-14-8(12)5-2-3-6(7(10)11)9(13)4-5/h2-4H,1H3,(H,10,11)
InChIKeyGNTXKGMUTHUFBL-UHFFFAOYSA-N
XLogP-0.20
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate
CID 155547061
methyl benzoate;hydrate
CID 141218240
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid (CID 19960373) is 5-methoxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid is COC(=O)c1ccc(C(=O)O)[n+]([O-])c1.
What is the InChIKey of 5-methoxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid?
The InChIKey is GNTXKGMUTHUFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5/c1-14-8(12)5-2-3-6(7(10)11)9(13)4-5/h2-4H,1H3,(H,10,11).
What are the key properties of 5-methoxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid?
5-methoxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid has a molecular weight of 197.15 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid is sourced from PubChem (CID 19960373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).