5-[1-(4-chlorophenyl)-2-oxoethyl]pyridazine-4-carboxylic acid

C13H9ClN2O3 — CID 88611201

IUPAC5-[1-(4-chlorophenyl)-2-oxoethyl]pyridazine-4-carboxylic acid
SMILESO=CC(c1ccc(Cl)cc1)c1cnncc1C(=O)O
InChIInChI=1S/C13H9ClN2O3/c14-9-3-1-8(2-4-9)12(7-17)10-5-15-16-6-11(10)13(18)19/h1-7,12H,(H,18,19)
InChIKeyXROPCONRDFYSQR-UHFFFAOYSA-N
MW276.68 g/mol
LogP2.16
Rot. Bonds4

About 5-[1-(4-chlorophenyl)-2-oxoethyl]pyridazine-4-carboxylic acid

5-[1-(4-chlorophenyl)-2-oxoethyl]pyridazine-4-carboxylic acid (PubChem CID 88611201) has the molecular formula C13H9ClN2O3 and a molecular weight of 276.68 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)-2-oxoethyl]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)-2-oxoethyl]pyridazine-4-carboxylic acid
PubChem CID88611201
Molecular FormulaC13H9ClN2O3
Molecular Weight276.68 g/mol
Exact Mass276.03
IUPAC Name5-[1-(4-chlorophenyl)-2-oxoethyl]pyridazine-4-carboxylic acid
SMILESO=CC(c1ccc(Cl)cc1)c1cnncc1C(=O)O
InChIInChI=1S/C13H9ClN2O3/c14-9-3-1-8(2-4-9)12(7-17)10-5-15-16-6-11(10)13(18)19/h1-7,12H,(H,18,19)
InChIKeyXROPCONRDFYSQR-UHFFFAOYSA-N
XLogP2.16
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)-2-oxoethyl]pyridazine-4-carboxylic acid?
The IUPAC name of 5-[1-(4-chlorophenyl)-2-oxoethyl]pyridazine-4-carboxylic acid (CID 88611201) is 5-[1-(4-chlorophenyl)-2-oxoethyl]pyridazine-4-carboxylic acid.
What is the SMILES notation for 5-[1-(4-chlorophenyl)-2-oxoethyl]pyridazine-4-carboxylic acid?
The canonical SMILES for 5-[1-(4-chlorophenyl)-2-oxoethyl]pyridazine-4-carboxylic acid is O=CC(c1ccc(Cl)cc1)c1cnncc1C(=O)O.
What is the InChIKey of 5-[1-(4-chlorophenyl)-2-oxoethyl]pyridazine-4-carboxylic acid?
The InChIKey is XROPCONRDFYSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3/c14-9-3-1-8(2-4-9)12(7-17)10-5-15-16-6-11(10)13(18)19/h1-7,12H,(H,18,19).
What are the key properties of 5-[1-(4-chlorophenyl)-2-oxoethyl]pyridazine-4-carboxylic acid?
5-[1-(4-chlorophenyl)-2-oxoethyl]pyridazine-4-carboxylic acid has a molecular weight of 276.68 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)-2-oxoethyl]pyridazine-4-carboxylic acid is sourced from PubChem (CID 88611201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).