1-[5-(chloromethyl)-3,6-dimethyl-2-pyridinyl]ethanone

C10H12ClNO — CID 130047732

IUPAC1-[5-(chloromethyl)-3,6-dimethyl-2-pyridinyl]ethanone
SMILESCC(=O)c1nc(C)c(CCl)cc1C
InChIInChI=1S/C10H12ClNO/c1-6-4-9(5-11)7(2)12-10(6)8(3)13/h4H,5H2,1-3H3
InChIKeySKTNXWNEGPMVAK-UHFFFAOYSA-N
MW197.66 g/mol
LogP2.64
Rot. Bonds2

About 1-[5-(chloromethyl)-3,6-dimethyl-2-pyridinyl]ethanone

1-[5-(chloromethyl)-3,6-dimethyl-2-pyridinyl]ethanone (PubChem CID 130047732) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-3,6-dimethyl-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-(chloromethyl)-3,6-dimethyl-2-pyridinyl]ethanone
PubChem CID130047732
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name1-[5-(chloromethyl)-3,6-dimethyl-2-pyridinyl]ethanone
SMILESCC(=O)c1nc(C)c(CCl)cc1C
InChIInChI=1S/C10H12ClNO/c1-6-4-9(5-11)7(2)12-10(6)8(3)13/h4H,5H2,1-3H3
InChIKeySKTNXWNEGPMVAK-UHFFFAOYSA-N
XLogP2.64
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[5-(chloromethyl)-3,6-dimethyl-2-pyridinyl]ethanone 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 1-[5-(chloromethyl)-3,6-dimethyl-2-pyridinyl]ethanone?
The IUPAC name of 1-[5-(chloromethyl)-3,6-dimethyl-2-pyridinyl]ethanone (CID 130047732) is 1-[5-(chloromethyl)-3,6-dimethyl-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-(chloromethyl)-3,6-dimethyl-2-pyridinyl]ethanone?
The canonical SMILES for 1-[5-(chloromethyl)-3,6-dimethyl-2-pyridinyl]ethanone is CC(=O)c1nc(C)c(CCl)cc1C.
What is the InChIKey of 1-[5-(chloromethyl)-3,6-dimethyl-2-pyridinyl]ethanone?
The InChIKey is SKTNXWNEGPMVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO/c1-6-4-9(5-11)7(2)12-10(6)8(3)13/h4H,5H2,1-3H3.
What are the key properties of 1-[5-(chloromethyl)-3,6-dimethyl-2-pyridinyl]ethanone?
1-[5-(chloromethyl)-3,6-dimethyl-2-pyridinyl]ethanone has a molecular weight of 197.66 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-3,6-dimethyl-2-pyridinyl]ethanone is sourced from PubChem (CID 130047732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).