2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid

C13H12N2O3 — CID 56770636

IUPAC2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid
SMILESCc1cccc(-c2ccc(=O)n(CC(=O)O)n2)c1
InChIInChI=1S/C13H12N2O3/c1-9-3-2-4-10(7-9)11-5-6-12(16)15(14-11)8-13(17)18/h2-7H,8H2,1H3,(H,17,18)
InChIKeyZFFRVKDDCPIBBD-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.30
Rot. Bonds3

About 2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid

2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid (PubChem CID 56770636) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid
PubChem CID56770636
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid
SMILESCc1cccc(-c2ccc(=O)n(CC(=O)O)n2)c1
InChIInChI=1S/C13H12N2O3/c1-9-3-2-4-10(7-9)11-5-6-12(16)15(14-11)8-13(17)18/h2-7H,8H2,1H3,(H,17,18)
InChIKeyZFFRVKDDCPIBBD-UHFFFAOYSA-N
XLogP1.30
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid
CID 56770644
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7662380
6-(3-chlorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyridazin-3-one
CID 51363271
6-(3-chlorophenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridazin-3-one
CID 51363277
2-(6-oxo-3-phenylpyridazin-1-yl)-N-propan-2-ylacetamide
CID 5057313
2-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]-6-phenylpyridazin-3-one
CID 51100618
6-(3-chlorophenyl)-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]pyridazin-3-one
CID 51363284
2-[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]-N-(4-methylphenyl)acetamide
CID 56921156
2-(carboxymethyl)-3-oxo-6-phenylpyridazine-4-carboxylic acid
CID 10061871
6-(3-chlorophenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]pyridazin-3-one
CID 51363280
N-(3-oxo-1-phenylbutan-2-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 75479453
2-(3,3-dimethyl-2-oxobutyl)-6-(3-methoxyphenyl)pyridazin-3-one
CID 51044276

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid?
The IUPAC name of 2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid (CID 56770636) is 2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid is Cc1cccc(-c2ccc(=O)n(CC(=O)O)n2)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid?
The InChIKey is ZFFRVKDDCPIBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-9-3-2-4-10(7-9)11-5-6-12(16)15(14-11)8-13(17)18/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid?
2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid has a molecular weight of 244.25 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid is sourced from PubChem (CID 56770636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).