3-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanoic acid

C15H16N2O3 — CID 56684062

IUPAC3-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanoic acid
SMILESCc1ccc(-c2ccc(=O)n(CCC(=O)O)n2)c(C)c1
InChIInChI=1S/C15H16N2O3/c1-10-3-4-12(11(2)9-10)13-5-6-14(18)17(16-13)8-7-15(19)20/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyWSWRPCCJQYYKSN-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.00
Rot. Bonds4

About 3-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanoic acid

3-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanoic acid (PubChem CID 56684062) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanoic acid
PubChem CID56684062
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanoic acid
SMILESCc1ccc(-c2ccc(=O)n(CCC(=O)O)n2)c(C)c1
InChIInChI=1S/C15H16N2O3/c1-10-3-4-12(11(2)9-10)13-5-6-14(18)17(16-13)8-7-15(19)20/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyWSWRPCCJQYYKSN-UHFFFAOYSA-N
XLogP2.00
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanoic acid (CID 56684062) is 3-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanoic acid is Cc1ccc(-c2ccc(=O)n(CCC(=O)O)n2)c(C)c1.
What is the InChIKey of 3-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanoic acid?
The InChIKey is WSWRPCCJQYYKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-3-4-12(11(2)9-10)13-5-6-14(18)17(16-13)8-7-15(19)20/h3-6,9H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanoic acid?
3-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanoic acid is sourced from PubChem (CID 56684062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).