1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3,5-dicarboxylic acid

C13H9ClN2O5 — CID 70349770

IUPAC1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3,5-dicarboxylic acid
SMILESCc1c(C(=O)O)c(=O)c(C(=O)O)nn1-c1cccc(Cl)c1
InChIInChI=1S/C13H9ClN2O5/c1-6-9(12(18)19)11(17)10(13(20)21)15-16(6)8-4-2-3-7(14)5-8/h2-5H,1H3,(H,18,19)(H,20,21)
InChIKeyHBERRUCEONTMDR-UHFFFAOYSA-N
MW308.68 g/mol
LogP1.59
Rot. Bonds3

About 1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3,5-dicarboxylic acid

1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3,5-dicarboxylic acid (PubChem CID 70349770) has the molecular formula C13H9ClN2O5 and a molecular weight of 308.68 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3,5-dicarboxylic acid
PubChem CID70349770
Molecular FormulaC13H9ClN2O5
Molecular Weight308.68 g/mol
Exact Mass308.02
IUPAC Name1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3,5-dicarboxylic acid
SMILESCc1c(C(=O)O)c(=O)c(C(=O)O)nn1-c1cccc(Cl)c1
InChIInChI=1S/C13H9ClN2O5/c1-6-9(12(18)19)11(17)10(13(20)21)15-16(6)8-4-2-3-7(14)5-8/h2-5H,1H3,(H,18,19)(H,20,21)
InChIKeyHBERRUCEONTMDR-UHFFFAOYSA-N
XLogP1.59
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3,5-dicarboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3,5-dicarboxylic acid (CID 70349770) is 1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3,5-dicarboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3,5-dicarboxylic acid is Cc1c(C(=O)O)c(=O)c(C(=O)O)nn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3,5-dicarboxylic acid?
The InChIKey is HBERRUCEONTMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O5/c1-6-9(12(18)19)11(17)10(13(20)21)15-16(6)8-4-2-3-7(14)5-8/h2-5H,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3,5-dicarboxylic acid?
1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3,5-dicarboxylic acid has a molecular weight of 308.68 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3,5-dicarboxylic acid is sourced from PubChem (CID 70349770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).