2-[2-(dicarboxymethyl)-3-pyridinyl]propanedioic acid

C11H9NO8 — CID 174277658

IUPAC2-[2-(dicarboxymethyl)-3-pyridinyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cccnc1C(C(=O)O)C(=O)O
InChIInChI=1S/C11H9NO8/c13-8(14)5(9(15)16)4-2-1-3-12-7(4)6(10(17)18)11(19)20/h1-3,5-6H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyNXIRUGDJQFGHTG-UHFFFAOYSA-N
MW283.19 g/mol
LogP-0.41
Rot. Bonds6

About 2-[2-(dicarboxymethyl)-3-pyridinyl]propanedioic acid

2-[2-(dicarboxymethyl)-3-pyridinyl]propanedioic acid (PubChem CID 174277658) has the molecular formula C11H9NO8 and a molecular weight of 283.19 g/mol. Its IUPAC name is 2-[2-(dicarboxymethyl)-3-pyridinyl]propanedioic acid.

Molecular Properties

Compound Name2-[2-(dicarboxymethyl)-3-pyridinyl]propanedioic acid
PubChem CID174277658
Molecular FormulaC11H9NO8
Molecular Weight283.19 g/mol
Exact Mass283.03
IUPAC Name2-[2-(dicarboxymethyl)-3-pyridinyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cccnc1C(C(=O)O)C(=O)O
InChIInChI=1S/C11H9NO8/c13-8(14)5(9(15)16)4-2-1-3-12-7(4)6(10(17)18)11(19)20/h1-3,5-6H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyNXIRUGDJQFGHTG-UHFFFAOYSA-N
XLogP-0.41
TPSA162.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-(dicarboxymethyl)phenyl]propanedioic acid
CID 141274260
2-(3-fluoro-2-pyridinyl)pentanoic acid
CID 104571993
3-[amino(carboxy)methyl]pyridine-2-carboxylic acid
CID 55269011
2-amino-2-(2-cyano-3-pyridinyl)acetic acid
CID 83874641
2-amino-2-(2-chloro-3-pyridinyl)acetic acid
CID 55270966
2-(3-chloro-2-pyridinyl)-2-fluoroacetic acid
CID 175281524
2,3-dihydroxy-3-(2-methyl-3-pyridinyl)propanoic acid
CID 170823469
2-(3-fluoro-2-pyridinyl)propanoic acid
CID 91647505
3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid
CID 118693103
2-(dihydroxymethyl)pyridine-3-carboxylic acid
CID 91298462
2-(2-iodophenyl)propanedioic acid
CID 172796761
2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid
CID 83881858

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dicarboxymethyl)-3-pyridinyl]propanedioic acid?
The IUPAC name of 2-[2-(dicarboxymethyl)-3-pyridinyl]propanedioic acid (CID 174277658) is 2-[2-(dicarboxymethyl)-3-pyridinyl]propanedioic acid.
What is the SMILES notation for 2-[2-(dicarboxymethyl)-3-pyridinyl]propanedioic acid?
The canonical SMILES for 2-[2-(dicarboxymethyl)-3-pyridinyl]propanedioic acid is O=C(O)C(C(=O)O)c1cccnc1C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(dicarboxymethyl)-3-pyridinyl]propanedioic acid?
The InChIKey is NXIRUGDJQFGHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO8/c13-8(14)5(9(15)16)4-2-1-3-12-7(4)6(10(17)18)11(19)20/h1-3,5-6H,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[2-(dicarboxymethyl)-3-pyridinyl]propanedioic acid?
2-[2-(dicarboxymethyl)-3-pyridinyl]propanedioic acid has a molecular weight of 283.19 g/mol, XLogP of -0.41, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dicarboxymethyl)-3-pyridinyl]propanedioic acid is sourced from PubChem (CID 174277658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).