6-bromo-2-tert-butyl-6-ethenylcyclohexa-1,3-diene

C12H17Br — CID 21403555

IUPAC6-bromo-2-tert-butyl-6-ethenylcyclohexa-1,3-diene
SMILESC=CC1(Br)C=C(C(C)(C)C)C=CC1
InChIInChI=1S/C12H17Br/c1-5-12(13)8-6-7-10(9-12)11(2,3)4/h5-7,9H,1,8H2,2-4H3
InChIKeyABHBXEYSJXVNDB-UHFFFAOYSA-N
MW241.17 g/mol
LogP4.24
Rot. Bonds1

About 6-bromo-2-tert-butyl-6-ethenylcyclohexa-1,3-diene

6-bromo-2-tert-butyl-6-ethenylcyclohexa-1,3-diene (PubChem CID 21403555) has the molecular formula C12H17Br and a molecular weight of 241.17 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-6-ethenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-6-ethenylcyclohexa-1,3-diene
PubChem CID21403555
Molecular FormulaC12H17Br
Molecular Weight241.17 g/mol
Exact Mass240.05
IUPAC Name6-bromo-2-tert-butyl-6-ethenylcyclohexa-1,3-diene
SMILESC=CC1(Br)C=C(C(C)(C)C)C=CC1
InChIInChI=1S/C12H17Br/c1-5-12(13)8-6-7-10(9-12)11(2,3)4/h5-7,9H,1,8H2,2-4H3
InChIKeyABHBXEYSJXVNDB-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-6-ethenylcyclohexa-1,3-diene?
The IUPAC name of 6-bromo-2-tert-butyl-6-ethenylcyclohexa-1,3-diene (CID 21403555) is 6-bromo-2-tert-butyl-6-ethenylcyclohexa-1,3-diene.
What is the SMILES notation for 6-bromo-2-tert-butyl-6-ethenylcyclohexa-1,3-diene?
The canonical SMILES for 6-bromo-2-tert-butyl-6-ethenylcyclohexa-1,3-diene is C=CC1(Br)C=C(C(C)(C)C)C=CC1.
What is the InChIKey of 6-bromo-2-tert-butyl-6-ethenylcyclohexa-1,3-diene?
The InChIKey is ABHBXEYSJXVNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br/c1-5-12(13)8-6-7-10(9-12)11(2,3)4/h5-7,9H,1,8H2,2-4H3.
What are the key properties of 6-bromo-2-tert-butyl-6-ethenylcyclohexa-1,3-diene?
6-bromo-2-tert-butyl-6-ethenylcyclohexa-1,3-diene has a molecular weight of 241.17 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-6-ethenylcyclohexa-1,3-diene is sourced from PubChem (CID 21403555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).