1-[3-(chloromethyl)-4-methoxyphenyl]ethanone

C10H11ClO2 — CID 2776723

IUPAC1-[3-(chloromethyl)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CCl
InChIInChI=1S/C10H11ClO2/c1-7(12)8-3-4-10(13-2)9(5-8)6-11/h3-5H,6H2,1-2H3
InChIKeyBNLRVFJSVGTTGG-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.64
Rot. Bonds3

About 1-[3-(chloromethyl)-4-methoxyphenyl]ethanone

1-[3-(chloromethyl)-4-methoxyphenyl]ethanone (PubChem CID 2776723) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(chloromethyl)-4-methoxyphenyl]ethanone
PubChem CID2776723
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name1-[3-(chloromethyl)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CCl
InChIInChI=1S/C10H11ClO2/c1-7(12)8-3-4-10(13-2)9(5-8)6-11/h3-5H,6H2,1-2H3
InChIKeyBNLRVFJSVGTTGG-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
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

4'-Methoxyacetophenone
CID 7476
4'-Methoxychalcone
CID 641818
2'-Methoxyacetophenone
CID 68481
1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione
CID 31494
4,4'-Dimethoxybenzil
CID 71043
Methoxyphenone
CID 38839
4-Methoxybenzophenone
CID 69146
p-Ethoxyacetophenone
CID 72872
4-Chloro-4'-methoxychalcone
CID 5302715
4,4'-Dimethoxychalcone
CID 5377817
4-Propanoylanisole
CID 67144
Demethoxyencecalin
CID 177040

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-(chloromethyl)-4-methoxyphenyl]ethanone (CID 2776723) is 1-[3-(chloromethyl)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(chloromethyl)-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(chloromethyl)-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CCl.
What is the InChIKey of 1-[3-(chloromethyl)-4-methoxyphenyl]ethanone?
The InChIKey is BNLRVFJSVGTTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-7(12)8-3-4-10(13-2)9(5-8)6-11/h3-5H,6H2,1-2H3.
What are the key properties of 1-[3-(chloromethyl)-4-methoxyphenyl]ethanone?
1-[3-(chloromethyl)-4-methoxyphenyl]ethanone has a molecular weight of 198.65 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 2776723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).