2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid

C13H14N2O3 — CID 20967419

IUPAC2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
SMILESCc1ccc(C2=NN(CC(=O)O)C(=O)CC2)cc1
InChIInChI=1S/C13H14N2O3/c1-9-2-4-10(5-3-9)11-6-7-12(16)15(14-11)8-13(17)18/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyWXDOTVFTLLUEFV-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.41
Rot. Bonds3

About 2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid

2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid (PubChem CID 20967419) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
PubChem CID20967419
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
SMILESCc1ccc(C2=NN(CC(=O)O)C(=O)CC2)cc1
InChIInChI=1S/C13H14N2O3/c1-9-2-4-10(5-3-9)11-6-7-12(16)15(14-11)8-13(17)18/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyWXDOTVFTLLUEFV-UHFFFAOYSA-N
XLogP1.41
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid (CID 20967419) is 2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid is Cc1ccc(C2=NN(CC(=O)O)C(=O)CC2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid?
The InChIKey is WXDOTVFTLLUEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-2-4-10(5-3-9)11-6-7-12(16)15(14-11)8-13(17)18/h2-5H,6-8H2,1H3,(H,17,18).
What are the key properties of 2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid?
2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid has a molecular weight of 246.27 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid is sourced from PubChem (CID 20967419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).