3-[1-(2-methylpropyl)-2-oxo-3-pyridinyl]propanoyl chloride

C12H16ClNO2 — CID 82526723

IUPAC3-[1-(2-methylpropyl)-2-oxo-3-pyridinyl]propanoyl chloride
SMILESCC(C)Cn1cccc(CCC(=O)Cl)c1=O
InChIInChI=1S/C12H16ClNO2/c1-9(2)8-14-7-3-4-10(12(14)16)5-6-11(13)15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeySKQBZZQJJQPBIY-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.20
Rot. Bonds5

About 3-[1-(2-methylpropyl)-2-oxo-3-pyridinyl]propanoyl chloride

3-[1-(2-methylpropyl)-2-oxo-3-pyridinyl]propanoyl chloride (PubChem CID 82526723) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-[1-(2-methylpropyl)-2-oxo-3-pyridinyl]propanoyl chloride.

Molecular Properties

Compound Name3-[1-(2-methylpropyl)-2-oxo-3-pyridinyl]propanoyl chloride
PubChem CID82526723
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-[1-(2-methylpropyl)-2-oxo-3-pyridinyl]propanoyl chloride
SMILESCC(C)Cn1cccc(CCC(=O)Cl)c1=O
InChIInChI=1S/C12H16ClNO2/c1-9(2)8-14-7-3-4-10(12(14)16)5-6-11(13)15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeySKQBZZQJJQPBIY-UHFFFAOYSA-N
XLogP2.20
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.20
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-(2-methylpropyl)-2-oxo-3-pyridinyl]propanoyl chloride?
The IUPAC name of 3-[1-(2-methylpropyl)-2-oxo-3-pyridinyl]propanoyl chloride (CID 82526723) is 3-[1-(2-methylpropyl)-2-oxo-3-pyridinyl]propanoyl chloride.
What is the SMILES notation for 3-[1-(2-methylpropyl)-2-oxo-3-pyridinyl]propanoyl chloride?
The canonical SMILES for 3-[1-(2-methylpropyl)-2-oxo-3-pyridinyl]propanoyl chloride is CC(C)Cn1cccc(CCC(=O)Cl)c1=O.
What is the InChIKey of 3-[1-(2-methylpropyl)-2-oxo-3-pyridinyl]propanoyl chloride?
The InChIKey is SKQBZZQJJQPBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-9(2)8-14-7-3-4-10(12(14)16)5-6-11(13)15/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 3-[1-(2-methylpropyl)-2-oxo-3-pyridinyl]propanoyl chloride?
3-[1-(2-methylpropyl)-2-oxo-3-pyridinyl]propanoyl chloride has a molecular weight of 241.72 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylpropyl)-2-oxo-3-pyridinyl]propanoyl chloride is sourced from PubChem (CID 82526723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).