5,5-dibromo-6-methyl-2-(3-methylphenyl)cyclohexa-1,3-diene

C14H14Br2 — CID 141426196

IUPAC5,5-dibromo-6-methyl-2-(3-methylphenyl)cyclohexa-1,3-diene
SMILESCc1cccc(C2=CC(C)C(Br)(Br)C=C2)c1
InChIInChI=1S/C14H14Br2/c1-10-4-3-5-12(8-10)13-6-7-14(15,16)11(2)9-13/h3-9,11H,1-2H3
InChIKeyRFXKRCNUXZRNLM-UHFFFAOYSA-N
MW342.07 g/mol
LogP5.07
Rot. Bonds1

About 5,5-dibromo-6-methyl-2-(3-methylphenyl)cyclohexa-1,3-diene

5,5-dibromo-6-methyl-2-(3-methylphenyl)cyclohexa-1,3-diene (PubChem CID 141426196) has the molecular formula C14H14Br2 and a molecular weight of 342.07 g/mol. Its IUPAC name is 5,5-dibromo-6-methyl-2-(3-methylphenyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5-dibromo-6-methyl-2-(3-methylphenyl)cyclohexa-1,3-diene
PubChem CID141426196
Molecular FormulaC14H14Br2
Molecular Weight342.07 g/mol
Exact Mass339.95
IUPAC Name5,5-dibromo-6-methyl-2-(3-methylphenyl)cyclohexa-1,3-diene
SMILESCc1cccc(C2=CC(C)C(Br)(Br)C=C2)c1
InChIInChI=1S/C14H14Br2/c1-10-4-3-5-12(8-10)13-6-7-14(15,16)11(2)9-13/h3-9,11H,1-2H3
InChIKeyRFXKRCNUXZRNLM-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.07
LogP ≤ 55.07
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 5,5-dibromo-6-methyl-2-(3-methylphenyl)cyclohexa-1,3-diene?
The IUPAC name of 5,5-dibromo-6-methyl-2-(3-methylphenyl)cyclohexa-1,3-diene (CID 141426196) is 5,5-dibromo-6-methyl-2-(3-methylphenyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5,5-dibromo-6-methyl-2-(3-methylphenyl)cyclohexa-1,3-diene?
The canonical SMILES for 5,5-dibromo-6-methyl-2-(3-methylphenyl)cyclohexa-1,3-diene is Cc1cccc(C2=CC(C)C(Br)(Br)C=C2)c1.
What is the InChIKey of 5,5-dibromo-6-methyl-2-(3-methylphenyl)cyclohexa-1,3-diene?
The InChIKey is RFXKRCNUXZRNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2/c1-10-4-3-5-12(8-10)13-6-7-14(15,16)11(2)9-13/h3-9,11H,1-2H3.
What are the key properties of 5,5-dibromo-6-methyl-2-(3-methylphenyl)cyclohexa-1,3-diene?
5,5-dibromo-6-methyl-2-(3-methylphenyl)cyclohexa-1,3-diene has a molecular weight of 342.07 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibromo-6-methyl-2-(3-methylphenyl)cyclohexa-1,3-diene is sourced from PubChem (CID 141426196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).