3-bromo-3-tert-butylcyclohexa-1,4-diene

C10H15Br — CID 67100558

IUPAC3-bromo-3-tert-butylcyclohexa-1,4-diene
SMILESCC(C)(C)C1(Br)C=CCC=C1
InChIInChI=1S/C10H15Br/c1-9(2,3)10(11)7-5-4-6-8-10/h5-8H,4H2,1-3H3
InChIKeyMXVWLPPHHBWTIR-UHFFFAOYSA-N
MW215.13 g/mol
LogP3.68
Rot. Bonds

About 3-bromo-3-tert-butylcyclohexa-1,4-diene

3-bromo-3-tert-butylcyclohexa-1,4-diene (PubChem CID 67100558) has the molecular formula C10H15Br and a molecular weight of 215.13 g/mol. Its IUPAC name is 3-bromo-3-tert-butylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-bromo-3-tert-butylcyclohexa-1,4-diene
PubChem CID67100558
Molecular FormulaC10H15Br
Molecular Weight215.13 g/mol
Exact Mass214.04
IUPAC Name3-bromo-3-tert-butylcyclohexa-1,4-diene
SMILESCC(C)(C)C1(Br)C=CCC=C1
InChIInChI=1S/C10H15Br/c1-9(2,3)10(11)7-5-4-6-8-10/h5-8H,4H2,1-3H3
InChIKeyMXVWLPPHHBWTIR-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.13
LogP ≤ 53.68
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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Related Compounds

o-Dibromoxylene
CID 23052226
Xylenylbromid
CID 66699639
5-Bromo-2,2,4-trimethylbenzene
CID 70120358
(2e)-1-Bromo-5,5-dimethylhex-2-ene
CID 87608833
1-Bromo-2-fluoro-6,6-dimethylcyclohexa-1,3-diene
CID 132196983
3-Bromo-5,5-dimethyl-1,3-heptadiene
CID 129659956
Ortho-dibromomethylxylene
CID 139238323
(E)-5-bromo-2,2,3,5,6,6-hexamethylhept-3-ene
CID 170848499
3,6-Dibromo-3-ethyl-6-methylcyclohexa-1,4-diene
CID 17973368
6-Bromo-2-tert-butyl-6-ethenylcyclohexa-1,3-diene
CID 21403555
(E)-2-bromo-6,6-dimethylhept-3-ene
CID 21485161
5-Bromo-6-ethenyl-5,6-dimethylcyclohexa-1,3-diene
CID 23372911

Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-tert-butylcyclohexa-1,4-diene?
The IUPAC name of 3-bromo-3-tert-butylcyclohexa-1,4-diene (CID 67100558) is 3-bromo-3-tert-butylcyclohexa-1,4-diene.
What is the SMILES notation for 3-bromo-3-tert-butylcyclohexa-1,4-diene?
The canonical SMILES for 3-bromo-3-tert-butylcyclohexa-1,4-diene is CC(C)(C)C1(Br)C=CCC=C1.
What is the InChIKey of 3-bromo-3-tert-butylcyclohexa-1,4-diene?
The InChIKey is MXVWLPPHHBWTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Br/c1-9(2,3)10(11)7-5-4-6-8-10/h5-8H,4H2,1-3H3.
What are the key properties of 3-bromo-3-tert-butylcyclohexa-1,4-diene?
3-bromo-3-tert-butylcyclohexa-1,4-diene has a molecular weight of 215.13 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-tert-butylcyclohexa-1,4-diene is sourced from PubChem (CID 67100558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).