3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride

C16H17ClN2O2 — CID 82419252

IUPAC3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride
SMILESCc1ccc(-n2nc(CCC(=O)Cl)c(=O)cc2C)c(C)c1
InChIInChI=1S/C16H17ClN2O2/c1-10-4-6-14(11(2)8-10)19-12(3)9-15(20)13(18-19)5-7-16(17)21/h4,6,8-9H,5,7H2,1-3H3
InChIKeyGVLOJZSOWFPDFA-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.86
Rot. Bonds4

About 3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride

3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride (PubChem CID 82419252) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride.

Molecular Properties

Compound Name3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride
PubChem CID82419252
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride
SMILESCc1ccc(-n2nc(CCC(=O)Cl)c(=O)cc2C)c(C)c1
InChIInChI=1S/C16H17ClN2O2/c1-10-4-6-14(11(2)8-10)19-12(3)9-15(20)13(18-19)5-7-16(17)21/h4,6,8-9H,5,7H2,1-3H3
InChIKeyGVLOJZSOWFPDFA-UHFFFAOYSA-N
XLogP2.86
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82419241
1-(2,4-dimethylphenyl)-3-(ethylaminomethyl)-6-methylpyridazin-4-one
CID 82419228
3-[1-(3-methoxyphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride
CID 82421053
2-[1-(2,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82420431
3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one
CID 82420428
3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid
CID 82419815
(E)-3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid
CID 82419247
3-(hydroxymethyl)-6-methyl-1-(2-methylphenyl)pyridazin-4-one
CID 82419602
3-(hydroxymethyl)-6-methyl-1-(4-methylphenyl)pyridazin-4-one
CID 82419138
1-(2,4-dimethylphenyl)-5-methylpyrazol-3-amine
CID 62679820
1-(4-bromo-2-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 81287980
2-(2,4-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82419188

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride?
The IUPAC name of 3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride (CID 82419252) is 3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride.
What is the SMILES notation for 3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride?
The canonical SMILES for 3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride is Cc1ccc(-n2nc(CCC(=O)Cl)c(=O)cc2C)c(C)c1.
What is the InChIKey of 3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride?
The InChIKey is GVLOJZSOWFPDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10-4-6-14(11(2)8-10)19-12(3)9-15(20)13(18-19)5-7-16(17)21/h4,6,8-9H,5,7H2,1-3H3.
What are the key properties of 3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride?
3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride has a molecular weight of 304.78 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride is sourced from PubChem (CID 82419252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).