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

C12H11ClN2O3 — CID 118871495

IUPAC2-[3-(3-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
SMILESO=C(O)CN1N=C(c2cccc(Cl)c2)CCC1=O
InChIInChI=1S/C12H11ClN2O3/c13-9-3-1-2-8(6-9)10-4-5-11(16)15(14-10)7-12(17)18/h1-3,6H,4-5,7H2,(H,17,18)
InChIKeyAHNSQXVKKDKRQP-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.75
Rot. Bonds3

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

2-[3-(3-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid (PubChem CID 118871495) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
PubChem CID118871495
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name2-[3-(3-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
SMILESO=C(O)CN1N=C(c2cccc(Cl)c2)CCC1=O
InChIInChI=1S/C12H11ClN2O3/c13-9-3-1-2-8(6-9)10-4-5-11(16)15(14-10)7-12(17)18/h1-3,6H,4-5,7H2,(H,17,18)
InChIKeyAHNSQXVKKDKRQP-UHFFFAOYSA-N
XLogP1.75
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl [3-(4-chlorophenyl)-6-oxo-5,6-dihydropyridazin-1(4H)-yl]acetate
CID 6624390
[3-(4-methylphenyl)-6-oxo-5,6-dihydropyridazin-1(4H)-yl]acetic acid
CID 20967419
[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]acetic acid
CID 4054537
6-(p-Chlorophenyl)-2-(2'-hydroxybutyl)-4,5-dihydro-3-(2H)-pyridazinone
CID 606707
2-[3-(4-Chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
CID 4134504
5-(2-chloro-6-fluorophenyl)-2-(2-hydroxyethyl)-4H-pyrazol-3-one
CID 137956031
6-(4-Chlorophenyl)-2-(4-fluorobut-2-ynyl)-4,5-dihydropyridazin-3-one
CID 18917074
1,4,5,6-Tetrahydro-6-oxo-3-(4-fluorophenyl)pyridazine-1-acetic acid
CID 53212371
2-[3-(3,4-Difluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
CID 118871505
Ethyl 2-[3-(4-chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate
CID 118871507
2-[3-(4-Chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
CID 118871516
2-[3-(4-Fluoro-3-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
CID 118871539

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid?
The IUPAC name of 2-[3-(3-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid (CID 118871495) is 2-[3-(3-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(3-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid is O=C(O)CN1N=C(c2cccc(Cl)c2)CCC1=O.
What is the InChIKey of 2-[3-(3-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid?
The InChIKey is AHNSQXVKKDKRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c13-9-3-1-2-8(6-9)10-4-5-11(16)15(14-10)7-12(17)18/h1-3,6H,4-5,7H2,(H,17,18).
What are the key properties of 2-[3-(3-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid?
2-[3-(3-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid has a molecular weight of 266.68 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid is sourced from PubChem (CID 118871495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).