1-[6,6-dichloro-4-(chloromethyl)cyclohexa-2,4-dien-1-yl]ethanone

C9H9Cl3O — CID 70293889

IUPAC1-[6,6-dichloro-4-(chloromethyl)cyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)C1C=CC(CCl)=CC1(Cl)Cl
InChIInChI=1S/C9H9Cl3O/c1-6(13)8-3-2-7(5-10)4-9(8,11)12/h2-4,8H,5H2,1H3
InChIKeyOQPIBFTZTRLLQF-UHFFFAOYSA-N
MW239.53 g/mol
LogP3.10
Rot. Bonds2

About 1-[6,6-dichloro-4-(chloromethyl)cyclohexa-2,4-dien-1-yl]ethanone

1-[6,6-dichloro-4-(chloromethyl)cyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 70293889) has the molecular formula C9H9Cl3O and a molecular weight of 239.53 g/mol. Its IUPAC name is 1-[6,6-dichloro-4-(chloromethyl)cyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[6,6-dichloro-4-(chloromethyl)cyclohexa-2,4-dien-1-yl]ethanone
PubChem CID70293889
Molecular FormulaC9H9Cl3O
Molecular Weight239.53 g/mol
Exact Mass237.97
IUPAC Name1-[6,6-dichloro-4-(chloromethyl)cyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)C1C=CC(CCl)=CC1(Cl)Cl
InChIInChI=1S/C9H9Cl3O/c1-6(13)8-3-2-7(5-10)4-9(8,11)12/h2-4,8H,5H2,1H3
InChIKeyOQPIBFTZTRLLQF-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.53
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[6,6-dichloro-4-(chloromethyl)cyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 1-[6,6-dichloro-4-(chloromethyl)cyclohexa-2,4-dien-1-yl]ethanone (CID 70293889) is 1-[6,6-dichloro-4-(chloromethyl)cyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 1-[6,6-dichloro-4-(chloromethyl)cyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 1-[6,6-dichloro-4-(chloromethyl)cyclohexa-2,4-dien-1-yl]ethanone is CC(=O)C1C=CC(CCl)=CC1(Cl)Cl.
What is the InChIKey of 1-[6,6-dichloro-4-(chloromethyl)cyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is OQPIBFTZTRLLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3O/c1-6(13)8-3-2-7(5-10)4-9(8,11)12/h2-4,8H,5H2,1H3.
What are the key properties of 1-[6,6-dichloro-4-(chloromethyl)cyclohexa-2,4-dien-1-yl]ethanone?
1-[6,6-dichloro-4-(chloromethyl)cyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 239.53 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,6-dichloro-4-(chloromethyl)cyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 70293889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).