3-[1-methyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]propanoyl chloride

C16H16ClNO2 — CID 82520912

IUPAC3-[1-methyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]propanoyl chloride
SMILESCc1ccc(-c2ccc(CCC(=O)Cl)c(=O)n2C)cc1
InChIInChI=1S/C16H16ClNO2/c1-11-3-5-12(6-4-11)14-9-7-13(8-10-15(17)19)16(20)18(14)2/h3-7,9H,8,10H2,1-2H3
InChIKeyQWKCWIRVAXSILV-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.06
Rot. Bonds4

About 3-[1-methyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]propanoyl chloride

3-[1-methyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]propanoyl chloride (PubChem CID 82520912) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 3-[1-methyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]propanoyl chloride.

Molecular Properties

Compound Name3-[1-methyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]propanoyl chloride
PubChem CID82520912
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name3-[1-methyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]propanoyl chloride
SMILESCc1ccc(-c2ccc(CCC(=O)Cl)c(=O)n2C)cc1
InChIInChI=1S/C16H16ClNO2/c1-11-3-5-12(6-4-11)14-9-7-13(8-10-15(17)19)16(20)18(14)2/h3-7,9H,8,10H2,1-2H3
InChIKeyQWKCWIRVAXSILV-UHFFFAOYSA-N
XLogP3.06
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]propanoyl chloride?
The IUPAC name of 3-[1-methyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]propanoyl chloride (CID 82520912) is 3-[1-methyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]propanoyl chloride.
What is the SMILES notation for 3-[1-methyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]propanoyl chloride?
The canonical SMILES for 3-[1-methyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]propanoyl chloride is Cc1ccc(-c2ccc(CCC(=O)Cl)c(=O)n2C)cc1.
What is the InChIKey of 3-[1-methyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]propanoyl chloride?
The InChIKey is QWKCWIRVAXSILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-11-3-5-12(6-4-11)14-9-7-13(8-10-15(17)19)16(20)18(14)2/h3-7,9H,8,10H2,1-2H3.
What are the key properties of 3-[1-methyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]propanoyl chloride?
3-[1-methyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]propanoyl chloride has a molecular weight of 289.76 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]propanoyl chloride is sourced from PubChem (CID 82520912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).