1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid

C12H9ClN2O3 — CID 18802040

IUPAC1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid
SMILESCc1ccc(-n2ccc(=O)c(C(=O)O)n2)cc1Cl
InChIInChI=1S/C12H9ClN2O3/c1-7-2-3-8(6-9(7)13)15-5-4-10(16)11(14-15)12(17)18/h2-6H,1H3,(H,17,18)
InChIKeyKWVFIOSVBYMDPP-UHFFFAOYSA-N
MW264.67 g/mol
LogP1.89
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid

1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid (PubChem CID 18802040) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid
PubChem CID18802040
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid
SMILESCc1ccc(-n2ccc(=O)c(C(=O)O)n2)cc1Cl
InChIInChI=1S/C12H9ClN2O3/c1-7-2-3-8(6-9(7)13)15-5-4-10(16)11(14-15)12(17)18/h2-6H,1H3,(H,17,18)
InChIKeyKWVFIOSVBYMDPP-UHFFFAOYSA-N
XLogP1.89
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid (CID 18802040) is 1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid is Cc1ccc(-n2ccc(=O)c(C(=O)O)n2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid?
The InChIKey is KWVFIOSVBYMDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c1-7-2-3-8(6-9(7)13)15-5-4-10(16)11(14-15)12(17)18/h2-6H,1H3,(H,17,18).
What are the key properties of 1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid?
1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid has a molecular weight of 264.67 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 18802040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).