2-[6-(1,1-dicarboxyethyl)-2-pyridinyl]-2-methylpropanedioic acid

C13H13NO8 — CID 132516457

IUPAC2-[6-(1,1-dicarboxyethyl)-2-pyridinyl]-2-methylpropanedioic acid
SMILESCC(C(=O)O)(C(=O)O)c1cccc(C(C)(C(=O)O)C(=O)O)n1
InChIInChI=1S/C13H13NO8/c1-12(8(15)16,9(17)18)6-4-3-5-7(14-6)13(2,10(19)20)11(21)22/h3-5H,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyIPIHAHNHRJXWJM-UHFFFAOYSA-N
MW311.25 g/mol
LogP-0.06
Rot. Bonds6

About 2-[6-(1,1-dicarboxyethyl)-2-pyridinyl]-2-methylpropanedioic acid

2-[6-(1,1-dicarboxyethyl)-2-pyridinyl]-2-methylpropanedioic acid (PubChem CID 132516457) has the molecular formula C13H13NO8 and a molecular weight of 311.25 g/mol. Its IUPAC name is 2-[6-(1,1-dicarboxyethyl)-2-pyridinyl]-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-[6-(1,1-dicarboxyethyl)-2-pyridinyl]-2-methylpropanedioic acid
PubChem CID132516457
Molecular FormulaC13H13NO8
Molecular Weight311.25 g/mol
Exact Mass311.06
IUPAC Name2-[6-(1,1-dicarboxyethyl)-2-pyridinyl]-2-methylpropanedioic acid
SMILESCC(C(=O)O)(C(=O)O)c1cccc(C(C)(C(=O)O)C(=O)O)n1
InChIInChI=1S/C13H13NO8/c1-12(8(15)16,9(17)18)6-4-3-5-7(14-6)13(2,10(19)20)11(21)22/h3-5H,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyIPIHAHNHRJXWJM-UHFFFAOYSA-N
XLogP-0.06
TPSA162.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 5-0.06
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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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1-dicarboxyethyl)-2-pyridinyl]-2-methylpropanedioic acid?
The IUPAC name of 2-[6-(1,1-dicarboxyethyl)-2-pyridinyl]-2-methylpropanedioic acid (CID 132516457) is 2-[6-(1,1-dicarboxyethyl)-2-pyridinyl]-2-methylpropanedioic acid.
What is the SMILES notation for 2-[6-(1,1-dicarboxyethyl)-2-pyridinyl]-2-methylpropanedioic acid?
The canonical SMILES for 2-[6-(1,1-dicarboxyethyl)-2-pyridinyl]-2-methylpropanedioic acid is CC(C(=O)O)(C(=O)O)c1cccc(C(C)(C(=O)O)C(=O)O)n1.
What is the InChIKey of 2-[6-(1,1-dicarboxyethyl)-2-pyridinyl]-2-methylpropanedioic acid?
The InChIKey is IPIHAHNHRJXWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO8/c1-12(8(15)16,9(17)18)6-4-3-5-7(14-6)13(2,10(19)20)11(21)22/h3-5H,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[6-(1,1-dicarboxyethyl)-2-pyridinyl]-2-methylpropanedioic acid?
2-[6-(1,1-dicarboxyethyl)-2-pyridinyl]-2-methylpropanedioic acid has a molecular weight of 311.25 g/mol, XLogP of -0.06, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,1-dicarboxyethyl)-2-pyridinyl]-2-methylpropanedioic acid is sourced from PubChem (CID 132516457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).