2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid

C14H13ClN2O3 — CID 90481552

IUPAC2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(-c2ccc(Cl)cc2)ccc1=O
InChIInChI=1S/C14H13ClN2O3/c1-2-12(14(19)20)17-13(18)8-7-11(16-17)9-3-5-10(15)6-4-9/h3-8,12H,2H2,1H3,(H,19,20)
InChIKeyZGDZPZPDQZSNOP-UHFFFAOYSA-N
MW292.72 g/mol
LogP2.60
Rot. Bonds4

About 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid

2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid (PubChem CID 90481552) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid
PubChem CID90481552
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(-c2ccc(Cl)cc2)ccc1=O
InChIInChI=1S/C14H13ClN2O3/c1-2-12(14(19)20)17-13(18)8-7-11(16-17)9-3-5-10(15)6-4-9/h3-8,12H,2H2,1H3,(H,19,20)
InChIKeyZGDZPZPDQZSNOP-UHFFFAOYSA-N
XLogP2.60
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid (CID 90481552) is 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid is CCC(C(=O)O)n1nc(-c2ccc(Cl)cc2)ccc1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid?
The InChIKey is ZGDZPZPDQZSNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-2-12(14(19)20)17-13(18)8-7-11(16-17)9-3-5-10(15)6-4-9/h3-8,12H,2H2,1H3,(H,19,20).
What are the key properties of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid?
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid has a molecular weight of 292.72 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid is sourced from PubChem (CID 90481552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).