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

C16H17ClN2O2 — CID 82443918

IUPAC3-[6-(2,4-dimethylphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoyl chloride
SMILESCc1ccc(-c2cc(CCC(=O)Cl)c(=O)n(C)n2)c(C)c1
InChIInChI=1S/C16H17ClN2O2/c1-10-4-6-13(11(2)8-10)14-9-12(5-7-15(17)20)16(21)19(3)18-14/h4,6,8-9H,5,7H2,1-3H3
InChIKeyXDIMMXBPAKJIIG-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.76
Rot. Bonds4

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

3-[6-(2,4-dimethylphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoyl chloride (PubChem CID 82443918) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 3-[6-(2,4-dimethylphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoyl chloride.

Molecular Properties

Compound Name3-[6-(2,4-dimethylphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoyl chloride
PubChem CID82443918
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name3-[6-(2,4-dimethylphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoyl chloride
SMILESCc1ccc(-c2cc(CCC(=O)Cl)c(=O)n(C)n2)c(C)c1
InChIInChI=1S/C16H17ClN2O2/c1-10-4-6-13(11(2)8-10)14-9-12(5-7-15(17)20)16(21)19(3)18-14/h4,6,8-9H,5,7H2,1-3H3
InChIKeyXDIMMXBPAKJIIG-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
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

3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride
CID 82443552
4-(2-aminopropan-2-yl)-6-(2,4-dimethylphenyl)-2-methylpyridazin-3-one
CID 82443911
2-[6-(2-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]acetyl chloride
CID 82444119
6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one
CID 82446675
2-[6-(2,4-dimethylphenyl)-1-methyl-2-oxo-3-pyridinyl]acetic acid
CID 82520331
4-acetyl-2-butyl-6-(2,4-dimethylphenyl)pyridazin-3-one
CID 82447084
4-(butylaminomethyl)-6-(2,5-dimethylphenyl)-2-methylpyridazin-3-one
CID 82443960
3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride
CID 82419252
2-[6-(2,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile
CID 82444824
3-[1-methyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]propanoyl chloride
CID 82520912
3-[4-(2,4-dimethylphenyl)-2-methylimidazol-1-yl]propanoic acid
CID 82300508
3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid
CID 82444203

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,4-dimethylphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoyl chloride?
The IUPAC name of 3-[6-(2,4-dimethylphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoyl chloride (CID 82443918) is 3-[6-(2,4-dimethylphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoyl chloride.
What is the SMILES notation for 3-[6-(2,4-dimethylphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoyl chloride?
The canonical SMILES for 3-[6-(2,4-dimethylphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoyl chloride is Cc1ccc(-c2cc(CCC(=O)Cl)c(=O)n(C)n2)c(C)c1.
What is the InChIKey of 3-[6-(2,4-dimethylphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoyl chloride?
The InChIKey is XDIMMXBPAKJIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10-4-6-13(11(2)8-10)14-9-12(5-7-15(17)20)16(21)19(3)18-14/h4,6,8-9H,5,7H2,1-3H3.
What are the key properties of 3-[6-(2,4-dimethylphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoyl chloride?
3-[6-(2,4-dimethylphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoyl chloride has a molecular weight of 304.78 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,4-dimethylphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoyl chloride is sourced from PubChem (CID 82443918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).