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'}

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Related Compounds

6-acetyl-2,5-dimethylpyridine-3-carbaldehyde
CID 130047739
5-(chloromethyl)-2,6-dimethylpyridine-3-carboxamide
CID 150585781
1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone
CID 84820064
3-bromo-2-chloro-5-(chloromethyl)-6-methylpyridine
CID 130139788
1-(6-chloro-4-methylpyridazin-3-yl)ethanone;ethane
CID 177012360
methyl 3-(chloromethyl)-5-(difluoromethyl)-6-methylpyridine-2-carboxylate
CID 130090578
1-(6-acetyl-3,4,5-trimethyl-2-pyridinyl)ethanone
CID 54264390
methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate
CID 171020528
ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
CID 134685610
1-(3-hexyl-6-iodo-5-methyl-2-pyridinyl)ethanone
CID 20730245
(6-chloro-2,5-dimethyl-3-pyridinyl)methanol
CID 130047173
(5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate
CID 58387224

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).