1-[3-(chloromethyl)-5-methoxyphenyl]ethanone

C10H11ClO2 — CID 70550053

IUPAC1-[3-(chloromethyl)-5-methoxyphenyl]ethanone
SMILESCOc1cc(CCl)cc(C(C)=O)c1
InChIInChI=1S/C10H11ClO2/c1-7(12)9-3-8(6-11)4-10(5-9)13-2/h3-5H,6H2,1-2H3
InChIKeyQGZOCDLJLZXQJL-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.64
Rot. Bonds3

About 1-[3-(chloromethyl)-5-methoxyphenyl]ethanone

1-[3-(chloromethyl)-5-methoxyphenyl]ethanone (PubChem CID 70550053) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-5-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(chloromethyl)-5-methoxyphenyl]ethanone
PubChem CID70550053
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name1-[3-(chloromethyl)-5-methoxyphenyl]ethanone
SMILESCOc1cc(CCl)cc(C(C)=O)c1
InChIInChI=1S/C10H11ClO2/c1-7(12)9-3-8(6-11)4-10(5-9)13-2/h3-5H,6H2,1-2H3
InChIKeyQGZOCDLJLZXQJL-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

2-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one
CID 131346292
3-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one
CID 131346272
1-(3,5-dimethoxyphenyl)ethanone;ethane
CID 142226820
3-(hydroxymethyl)-5-methoxybenzoic acid
CID 66589238
ethane;1-(3-hydroxy-5-methoxyphenyl)ethanone
CID 145053959
1-[3-methoxy-5-(methoxymethoxy)phenyl]ethanone
CID 23439770
2-chloro-1-(3,5-dimethoxyphenyl)ethanone
CID 12526559
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
1-[3-methoxy-5-(methylamino)phenyl]ethanone
CID 137398658
3,5-dimethoxybenzoyl fluoride
CID 102051744
1-[3-acetyl-5-(3,5-diacetylphenoxy)phenyl]ethanone;ethane
CID 142513776
N-[2-(chloromethyl)phenyl]-3,5-dimethoxybenzamide
CID 114298485

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-5-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-(chloromethyl)-5-methoxyphenyl]ethanone (CID 70550053) is 1-[3-(chloromethyl)-5-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(chloromethyl)-5-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(chloromethyl)-5-methoxyphenyl]ethanone is COc1cc(CCl)cc(C(C)=O)c1.
What is the InChIKey of 1-[3-(chloromethyl)-5-methoxyphenyl]ethanone?
The InChIKey is QGZOCDLJLZXQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-7(12)9-3-8(6-11)4-10(5-9)13-2/h3-5H,6H2,1-2H3.
What are the key properties of 1-[3-(chloromethyl)-5-methoxyphenyl]ethanone?
1-[3-(chloromethyl)-5-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)-5-methoxyphenyl]ethanone is sourced from PubChem (CID 70550053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).