1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethanone

C9H8Cl2O2 — CID 2384321

IUPAC1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CCl)c1O
InChIInChI=1S/C9H8Cl2O2/c1-5(12)8-3-7(11)2-6(4-10)9(8)13/h2-3,13H,4H2,1H3
InChIKeyWWNJCGKNKZXVIS-UHFFFAOYSA-N
MW219.07 g/mol
LogP2.99
Rot. Bonds2

About 1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethanone

1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethanone (PubChem CID 2384321) has the molecular formula C9H8Cl2O2 and a molecular weight of 219.07 g/mol. Its IUPAC name is 1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethanone
PubChem CID2384321
Molecular FormulaC9H8Cl2O2
Molecular Weight219.07 g/mol
Exact Mass217.99
IUPAC Name1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CCl)c1O
InChIInChI=1S/C9H8Cl2O2/c1-5(12)8-3-7(11)2-6(4-10)9(8)13/h2-3,13H,4H2,1H3
InChIKeyWWNJCGKNKZXVIS-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.07
LogP ≤ 52.99
H-Bond Donors ≤ 51
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 1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethanone (CID 2384321) is 1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethanone is CC(=O)c1cc(Cl)cc(CCl)c1O.
What is the InChIKey of 1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethanone?
The InChIKey is WWNJCGKNKZXVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O2/c1-5(12)8-3-7(11)2-6(4-10)9(8)13/h2-3,13H,4H2,1H3.
What are the key properties of 1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethanone?
1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethanone has a molecular weight of 219.07 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 2384321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).