5-(carboxymethoxy)-1-(carboxymethyl)pyridin-1-ium-3-carboxylic acid

C10H10NO7+ — CID 102492200

IUPAC5-(carboxymethoxy)-1-(carboxymethyl)pyridin-1-ium-3-carboxylic acid
SMILESO=C(O)COc1cc(C(=O)O)c[n+](CC(=O)O)c1
InChIInChI=1S/C10H9NO7/c12-8(13)4-11-2-6(10(16)17)1-7(3-11)18-5-9(14)15/h1-3H,4-5H2,(H2-,12,13,14,15,16,17)/p+1
InChIKeyWSMSITKRSGUTGP-UHFFFAOYSA-O
MW256.19 g/mol
LogP-0.78
Rot. Bonds6

About 5-(carboxymethoxy)-1-(carboxymethyl)pyridin-1-ium-3-carboxylic acid

5-(carboxymethoxy)-1-(carboxymethyl)pyridin-1-ium-3-carboxylic acid (PubChem CID 102492200) has the molecular formula C10H10NO7+ and a molecular weight of 256.19 g/mol. Its IUPAC name is 5-(carboxymethoxy)-1-(carboxymethyl)pyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name5-(carboxymethoxy)-1-(carboxymethyl)pyridin-1-ium-3-carboxylic acid
PubChem CID102492200
Molecular FormulaC10H10NO7+
Molecular Weight256.19 g/mol
Exact Mass256.05
IUPAC Name5-(carboxymethoxy)-1-(carboxymethyl)pyridin-1-ium-3-carboxylic acid
SMILESO=C(O)COc1cc(C(=O)O)c[n+](CC(=O)O)c1
InChIInChI=1S/C10H9NO7/c12-8(13)4-11-2-6(10(16)17)1-7(3-11)18-5-9(14)15/h1-3H,4-5H2,(H2-,12,13,14,15,16,17)/p+1
InChIKeyWSMSITKRSGUTGP-UHFFFAOYSA-O
XLogP-0.78
TPSA125.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid
CID 177237265
4-amino-3-(carboxymethoxy)benzoic acid
CID 11310358
3-(2-amino-2-oxoethoxy)benzoic acid
CID 961591
chloromethane;2-phenoxyacetic acid
CID 157255542
ethane-1,2-diol;2-phenoxyacetic acid
CID 86738206
2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid
CID 56974198
2-phenoxyacetic acid;titanium
CID 174896747
2-[3-(2-aminoacetyl)phenoxy]acetic acid
CID 70628823
2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid
CID 57316447
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid
CID 59608227
2-(4-cyano-3,5-dimethylphenoxy)acetic acid
CID 141147610

Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethoxy)-1-(carboxymethyl)pyridin-1-ium-3-carboxylic acid?
The IUPAC name of 5-(carboxymethoxy)-1-(carboxymethyl)pyridin-1-ium-3-carboxylic acid (CID 102492200) is 5-(carboxymethoxy)-1-(carboxymethyl)pyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 5-(carboxymethoxy)-1-(carboxymethyl)pyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 5-(carboxymethoxy)-1-(carboxymethyl)pyridin-1-ium-3-carboxylic acid is O=C(O)COc1cc(C(=O)O)c[n+](CC(=O)O)c1.
What is the InChIKey of 5-(carboxymethoxy)-1-(carboxymethyl)pyridin-1-ium-3-carboxylic acid?
The InChIKey is WSMSITKRSGUTGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9NO7/c12-8(13)4-11-2-6(10(16)17)1-7(3-11)18-5-9(14)15/h1-3H,4-5H2,(H2-,12,13,14,15,16,17)/p+1.
What are the key properties of 5-(carboxymethoxy)-1-(carboxymethyl)pyridin-1-ium-3-carboxylic acid?
5-(carboxymethoxy)-1-(carboxymethyl)pyridin-1-ium-3-carboxylic acid has a molecular weight of 256.19 g/mol, XLogP of -0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethoxy)-1-(carboxymethyl)pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 102492200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).