4-chloropyridine-2,3-dicarboxylic acid;hydrate

C7H6ClNO5 — CID 141172424

IUPAC4-chloropyridine-2,3-dicarboxylic acid;hydrate
SMILESO.O=C(O)c1nccc(Cl)c1C(=O)O
InChIInChI=1S/C7H4ClNO4.H2O/c8-3-1-2-9-5(7(12)13)4(3)6(10)11;/h1-2H,(H,10,11)(H,12,13);1H2
InChIKeyGSWGYHJMMUNQJA-UHFFFAOYSA-N
MW219.58 g/mol
LogP0.31
Rot. Bonds2

About 4-chloropyridine-2,3-dicarboxylic acid;hydrate

4-chloropyridine-2,3-dicarboxylic acid;hydrate (PubChem CID 141172424) has the molecular formula C7H6ClNO5 and a molecular weight of 219.58 g/mol. Its IUPAC name is 4-chloropyridine-2,3-dicarboxylic acid;hydrate.

Molecular Properties

Compound Name4-chloropyridine-2,3-dicarboxylic acid;hydrate
PubChem CID141172424
Molecular FormulaC7H6ClNO5
Molecular Weight219.58 g/mol
Exact Mass218.99
IUPAC Name4-chloropyridine-2,3-dicarboxylic acid;hydrate
SMILESO.O=C(O)c1nccc(Cl)c1C(=O)O
InChIInChI=1S/C7H4ClNO4.H2O/c8-3-1-2-9-5(7(12)13)4(3)6(10)11;/h1-2H,(H,10,11)(H,12,13);1H2
InChIKeyGSWGYHJMMUNQJA-UHFFFAOYSA-N
XLogP0.31
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.58
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-chloropyridine-2,3-dicarboxylic acid;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloropyridine-2,3-dicarboxylic acid;hydrate?
The IUPAC name of 4-chloropyridine-2,3-dicarboxylic acid;hydrate (CID 141172424) is 4-chloropyridine-2,3-dicarboxylic acid;hydrate.
What is the SMILES notation for 4-chloropyridine-2,3-dicarboxylic acid;hydrate?
The canonical SMILES for 4-chloropyridine-2,3-dicarboxylic acid;hydrate is O.O=C(O)c1nccc(Cl)c1C(=O)O.
What is the InChIKey of 4-chloropyridine-2,3-dicarboxylic acid;hydrate?
The InChIKey is GSWGYHJMMUNQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO4.H2O/c8-3-1-2-9-5(7(12)13)4(3)6(10)11;/h1-2H,(H,10,11)(H,12,13);1H2.
What are the key properties of 4-chloropyridine-2,3-dicarboxylic acid;hydrate?
4-chloropyridine-2,3-dicarboxylic acid;hydrate has a molecular weight of 219.58 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloropyridine-2,3-dicarboxylic acid;hydrate is sourced from PubChem (CID 141172424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).