2-(3-carboxybutan-2-yl)pyridine-3-carboxylic acid

C11H13NO4 — CID 592165

IUPAC2-(3-carboxybutan-2-yl)pyridine-3-carboxylic acid
SMILESCC(C(=O)O)C(C)c1ncccc1C(=O)O
InChIInChI=1S/C11H13NO4/c1-6(7(2)10(13)14)9-8(11(15)16)4-3-5-12-9/h3-7H,1-2H3,(H,13,14)(H,15,16)
InChIKeyHDHRLJMDDHNYDO-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.60
Rot. Bonds4

About 2-(3-carboxybutan-2-yl)pyridine-3-carboxylic acid

2-(3-carboxybutan-2-yl)pyridine-3-carboxylic acid (PubChem CID 592165) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-(3-carboxybutan-2-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-carboxybutan-2-yl)pyridine-3-carboxylic acid
PubChem CID592165
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-(3-carboxybutan-2-yl)pyridine-3-carboxylic acid
SMILESCC(C(=O)O)C(C)c1ncccc1C(=O)O
InChIInChI=1S/C11H13NO4/c1-6(7(2)10(13)14)9-8(11(15)16)4-3-5-12-9/h3-7H,1-2H3,(H,13,14)(H,15,16)
InChIKeyHDHRLJMDDHNYDO-UHFFFAOYSA-N
XLogP1.60
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxybutan-2-yl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(3-carboxybutan-2-yl)pyridine-3-carboxylic acid (CID 592165) is 2-(3-carboxybutan-2-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-carboxybutan-2-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-carboxybutan-2-yl)pyridine-3-carboxylic acid is CC(C(=O)O)C(C)c1ncccc1C(=O)O.
What is the InChIKey of 2-(3-carboxybutan-2-yl)pyridine-3-carboxylic acid?
The InChIKey is HDHRLJMDDHNYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-6(7(2)10(13)14)9-8(11(15)16)4-3-5-12-9/h3-7H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(3-carboxybutan-2-yl)pyridine-3-carboxylic acid?
2-(3-carboxybutan-2-yl)pyridine-3-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxybutan-2-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 592165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).