5-methyl-5-(trichloromethyl)cyclohexa-1,3-diene

C8H9Cl3 — CID 70039654

IUPAC5-methyl-5-(trichloromethyl)cyclohexa-1,3-diene
SMILESCC1(C(Cl)(Cl)Cl)C=CC=CC1
InChIInChI=1S/C8H9Cl3/c1-7(8(9,10)11)5-3-2-4-6-7/h2-5H,6H2,1H3
InChIKeyVTSLKOUTCUMXAJ-UHFFFAOYSA-N
MW211.52 g/mol
LogP3.88
Rot. Bonds

About 5-methyl-5-(trichloromethyl)cyclohexa-1,3-diene

5-methyl-5-(trichloromethyl)cyclohexa-1,3-diene (PubChem CID 70039654) has the molecular formula C8H9Cl3 and a molecular weight of 211.52 g/mol. Its IUPAC name is 5-methyl-5-(trichloromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methyl-5-(trichloromethyl)cyclohexa-1,3-diene
PubChem CID70039654
Molecular FormulaC8H9Cl3
Molecular Weight211.52 g/mol
Exact Mass209.98
IUPAC Name5-methyl-5-(trichloromethyl)cyclohexa-1,3-diene
SMILESCC1(C(Cl)(Cl)Cl)C=CC=CC1
InChIInChI=1S/C8H9Cl3/c1-7(8(9,10)11)5-3-2-4-6-7/h2-5H,6H2,1H3
InChIKeyVTSLKOUTCUMXAJ-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

p-Dichlorstyrol
CID 22165055
p-Dichlortoluen
CID 66643291
1,5-Dichloro-5,6-dimethylcyclohexa-1,3-diene
CID 67785401
2,4-Dichloro-1-fluoro-5,5-dimethylcyclohexa-1,3-diene
CID 164141540
3-Chloro-5,5-dimethyl-1,3-heptadiene
CID 129659205
2,2-Dichlorostyrene
CID 129816253
2-(1-Chloro-2-methylpropan-2-yl)cyclohexa-1,3-diene
CID 177854105
3-Methyl-6-methylidene-3-(trichloromethyl)cyclohexa-1,4-diene
CID 12716446
1,5-Dichloro-2,5,6,6-tetramethylcyclohexa-1,3-diene
CID 17819755
1,5-Dichloro-5,6,6-trimethylcyclohexa-1,3-diene
CID 17819757
1,5-Dichloro-2,3,5,6,6-pentamethylcyclohexa-1,3-diene
CID 17819758
1,5-Dichloro-6-ethyl-5,6-dimethylcyclohexa-1,3-diene
CID 17819767

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(trichloromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-methyl-5-(trichloromethyl)cyclohexa-1,3-diene (CID 70039654) is 5-methyl-5-(trichloromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methyl-5-(trichloromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-methyl-5-(trichloromethyl)cyclohexa-1,3-diene is CC1(C(Cl)(Cl)Cl)C=CC=CC1.
What is the InChIKey of 5-methyl-5-(trichloromethyl)cyclohexa-1,3-diene?
The InChIKey is VTSLKOUTCUMXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl3/c1-7(8(9,10)11)5-3-2-4-6-7/h2-5H,6H2,1H3.
What are the key properties of 5-methyl-5-(trichloromethyl)cyclohexa-1,3-diene?
5-methyl-5-(trichloromethyl)cyclohexa-1,3-diene has a molecular weight of 211.52 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(trichloromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 70039654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).