3-(chloromethyl)-1-cyclopropyl-6-propan-2-ylpyridin-2-one

C12H16ClNO — CID 82524388

IUPAC3-(chloromethyl)-1-cyclopropyl-6-propan-2-ylpyridin-2-one
SMILESCC(C)c1ccc(CCl)c(=O)n1C1CC1
InChIInChI=1S/C12H16ClNO/c1-8(2)11-6-3-9(7-13)12(15)14(11)10-4-5-10/h3,6,8,10H,4-5,7H2,1-2H3
InChIKeyILRLDALTAIRYIZ-UHFFFAOYSA-N
MW225.72 g/mol
LogP3.05
Rot. Bonds3

About 3-(chloromethyl)-1-cyclopropyl-6-propan-2-ylpyridin-2-one

3-(chloromethyl)-1-cyclopropyl-6-propan-2-ylpyridin-2-one (PubChem CID 82524388) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 3-(chloromethyl)-1-cyclopropyl-6-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name3-(chloromethyl)-1-cyclopropyl-6-propan-2-ylpyridin-2-one
PubChem CID82524388
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name3-(chloromethyl)-1-cyclopropyl-6-propan-2-ylpyridin-2-one
SMILESCC(C)c1ccc(CCl)c(=O)n1C1CC1
InChIInChI=1S/C12H16ClNO/c1-8(2)11-6-3-9(7-13)12(15)14(11)10-4-5-10/h3,6,8,10H,4-5,7H2,1-2H3
InChIKeyILRLDALTAIRYIZ-UHFFFAOYSA-N
XLogP3.05
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-cyclopropyl-6-propan-2-ylpyridin-2-one?
The IUPAC name of 3-(chloromethyl)-1-cyclopropyl-6-propan-2-ylpyridin-2-one (CID 82524388) is 3-(chloromethyl)-1-cyclopropyl-6-propan-2-ylpyridin-2-one.
What is the SMILES notation for 3-(chloromethyl)-1-cyclopropyl-6-propan-2-ylpyridin-2-one?
The canonical SMILES for 3-(chloromethyl)-1-cyclopropyl-6-propan-2-ylpyridin-2-one is CC(C)c1ccc(CCl)c(=O)n1C1CC1.
What is the InChIKey of 3-(chloromethyl)-1-cyclopropyl-6-propan-2-ylpyridin-2-one?
The InChIKey is ILRLDALTAIRYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-8(2)11-6-3-9(7-13)12(15)14(11)10-4-5-10/h3,6,8,10H,4-5,7H2,1-2H3.
What are the key properties of 3-(chloromethyl)-1-cyclopropyl-6-propan-2-ylpyridin-2-one?
3-(chloromethyl)-1-cyclopropyl-6-propan-2-ylpyridin-2-one has a molecular weight of 225.72 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-cyclopropyl-6-propan-2-ylpyridin-2-one is sourced from PubChem (CID 82524388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).