3-(4,6-dimethyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoyl chloride

C13H18ClNO2 — CID 82526097

IUPAC3-(4,6-dimethyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoyl chloride
SMILESCc1cc(C)n(C(C)C)c(=O)c1CCC(=O)Cl
InChIInChI=1S/C13H18ClNO2/c1-8(2)15-10(4)7-9(3)11(13(15)17)5-6-12(14)16/h7-8H,5-6H2,1-4H3
InChIKeyFJVZEVVSVIJQRC-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.74
Rot. Bonds4

About 3-(4,6-dimethyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoyl chloride

3-(4,6-dimethyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoyl chloride (PubChem CID 82526097) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoyl chloride.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoyl chloride
PubChem CID82526097
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name3-(4,6-dimethyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoyl chloride
SMILESCc1cc(C)n(C(C)C)c(=O)c1CCC(=O)Cl
InChIInChI=1S/C13H18ClNO2/c1-8(2)15-10(4)7-9(3)11(13(15)17)5-6-12(14)16/h7-8H,5-6H2,1-4H3
InChIKeyFJVZEVVSVIJQRC-UHFFFAOYSA-N
XLogP2.74
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4,6-dimethyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoyl chloride?
The IUPAC name of 3-(4,6-dimethyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoyl chloride (CID 82526097) is 3-(4,6-dimethyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoyl chloride.
What is the SMILES notation for 3-(4,6-dimethyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoyl chloride?
The canonical SMILES for 3-(4,6-dimethyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoyl chloride is Cc1cc(C)n(C(C)C)c(=O)c1CCC(=O)Cl.
What is the InChIKey of 3-(4,6-dimethyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoyl chloride?
The InChIKey is FJVZEVVSVIJQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-8(2)15-10(4)7-9(3)11(13(15)17)5-6-12(14)16/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-(4,6-dimethyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoyl chloride?
3-(4,6-dimethyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoyl chloride has a molecular weight of 255.74 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoyl chloride is sourced from PubChem (CID 82526097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).