2-chloropyrimidine-4,6-dicarboxylic acid

C6H3ClN2O4 — CID 59608233

IUPAC2-chloropyrimidine-4,6-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)nc(Cl)n1
InChIInChI=1S/C6H3ClN2O4/c7-6-8-2(4(10)11)1-3(9-6)5(12)13/h1H,(H,10,11)(H,12,13)
InChIKeyLTDKJKWSQKAIFQ-UHFFFAOYSA-N
MW202.55 g/mol
LogP0.53
Rot. Bonds2

About 2-chloropyrimidine-4,6-dicarboxylic acid

2-chloropyrimidine-4,6-dicarboxylic acid (PubChem CID 59608233) has the molecular formula C6H3ClN2O4 and a molecular weight of 202.55 g/mol. Its IUPAC name is 2-chloropyrimidine-4,6-dicarboxylic acid.

Molecular Properties

Compound Name2-chloropyrimidine-4,6-dicarboxylic acid
PubChem CID59608233
Molecular FormulaC6H3ClN2O4
Molecular Weight202.55 g/mol
Exact Mass201.98
IUPAC Name2-chloropyrimidine-4,6-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)nc(Cl)n1
InChIInChI=1S/C6H3ClN2O4/c7-6-8-2(4(10)11)1-3(9-6)5(12)13/h1H,(H,10,11)(H,12,13)
InChIKeyLTDKJKWSQKAIFQ-UHFFFAOYSA-N
XLogP0.53
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.55
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloropyrimidine-4,6-dicarboxylic acid?
The IUPAC name of 2-chloropyrimidine-4,6-dicarboxylic acid (CID 59608233) is 2-chloropyrimidine-4,6-dicarboxylic acid.
What is the SMILES notation for 2-chloropyrimidine-4,6-dicarboxylic acid?
The canonical SMILES for 2-chloropyrimidine-4,6-dicarboxylic acid is O=C(O)c1cc(C(=O)O)nc(Cl)n1.
What is the InChIKey of 2-chloropyrimidine-4,6-dicarboxylic acid?
The InChIKey is LTDKJKWSQKAIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2O4/c7-6-8-2(4(10)11)1-3(9-6)5(12)13/h1H,(H,10,11)(H,12,13).
What are the key properties of 2-chloropyrimidine-4,6-dicarboxylic acid?
2-chloropyrimidine-4,6-dicarboxylic acid has a molecular weight of 202.55 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyrimidine-4,6-dicarboxylic acid is sourced from PubChem (CID 59608233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).