3-methyl-6-methylidene-3-(trichloromethyl)cyclohexa-1,4-diene

C9H9Cl3 — CID 12716446

IUPAC3-methyl-6-methylidene-3-(trichloromethyl)cyclohexa-1,4-diene
SMILESC=C1C=CC(C)(C(Cl)(Cl)Cl)C=C1
InChIInChI=1S/C9H9Cl3/c1-7-3-5-8(2,6-4-7)9(10,11)12/h3-6H,1H2,2H3
InChIKeyATFHBHNOSUEUFV-UHFFFAOYSA-N
MW223.53 g/mol
LogP4.05
Rot. Bonds

About 3-methyl-6-methylidene-3-(trichloromethyl)cyclohexa-1,4-diene

3-methyl-6-methylidene-3-(trichloromethyl)cyclohexa-1,4-diene (PubChem CID 12716446) has the molecular formula C9H9Cl3 and a molecular weight of 223.53 g/mol. Its IUPAC name is 3-methyl-6-methylidene-3-(trichloromethyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name3-methyl-6-methylidene-3-(trichloromethyl)cyclohexa-1,4-diene
PubChem CID12716446
Molecular FormulaC9H9Cl3
Molecular Weight223.53 g/mol
Exact Mass221.98
IUPAC Name3-methyl-6-methylidene-3-(trichloromethyl)cyclohexa-1,4-diene
SMILESC=C1C=CC(C)(C(Cl)(Cl)Cl)C=C1
InChIInChI=1S/C9H9Cl3/c1-7-3-5-8(2,6-4-7)9(10,11)12/h3-6H,1H2,2H3
InChIKeyATFHBHNOSUEUFV-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3-methyl-6-methylidene-3-(trichloromethyl)cyclohexa-1,4-diene?
The IUPAC name of 3-methyl-6-methylidene-3-(trichloromethyl)cyclohexa-1,4-diene (CID 12716446) is 3-methyl-6-methylidene-3-(trichloromethyl)cyclohexa-1,4-diene.
What is the SMILES notation for 3-methyl-6-methylidene-3-(trichloromethyl)cyclohexa-1,4-diene?
The canonical SMILES for 3-methyl-6-methylidene-3-(trichloromethyl)cyclohexa-1,4-diene is C=C1C=CC(C)(C(Cl)(Cl)Cl)C=C1.
What is the InChIKey of 3-methyl-6-methylidene-3-(trichloromethyl)cyclohexa-1,4-diene?
The InChIKey is ATFHBHNOSUEUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3/c1-7-3-5-8(2,6-4-7)9(10,11)12/h3-6H,1H2,2H3.
What are the key properties of 3-methyl-6-methylidene-3-(trichloromethyl)cyclohexa-1,4-diene?
3-methyl-6-methylidene-3-(trichloromethyl)cyclohexa-1,4-diene has a molecular weight of 223.53 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-methylidene-3-(trichloromethyl)cyclohexa-1,4-diene is sourced from PubChem (CID 12716446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).