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

C13H13ClN2O3 — CID 118871570

IUPAC2-[3-(4-chloro-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
SMILESCc1cc(Cl)ccc1C1=NN(CC(=O)O)C(=O)CC1
InChIInChI=1S/C13H13ClN2O3/c1-8-6-9(14)2-3-10(8)11-4-5-12(17)16(15-11)7-13(18)19/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyLGXLEZDITVHYRO-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.06
Rot. Bonds3

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

2-[3-(4-chloro-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid (PubChem CID 118871570) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-[3-(4-chloro-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chloro-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
PubChem CID118871570
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name2-[3-(4-chloro-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
SMILESCc1cc(Cl)ccc1C1=NN(CC(=O)O)C(=O)CC1
InChIInChI=1S/C13H13ClN2O3/c1-8-6-9(14)2-3-10(8)11-4-5-12(17)16(15-11)7-13(18)19/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyLGXLEZDITVHYRO-UHFFFAOYSA-N
XLogP2.06
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-chloro-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid (CID 118871570) is 2-[3-(4-chloro-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chloro-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chloro-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid is Cc1cc(Cl)ccc1C1=NN(CC(=O)O)C(=O)CC1.
What is the InChIKey of 2-[3-(4-chloro-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid?
The InChIKey is LGXLEZDITVHYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-8-6-9(14)2-3-10(8)11-4-5-12(17)16(15-11)7-13(18)19/h2-3,6H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 2-[3-(4-chloro-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid?
2-[3-(4-chloro-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid has a molecular weight of 280.71 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid is sourced from PubChem (CID 118871570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).