5-bromo-6-ethenyl-5,6-dimethylcyclohexa-1,3-diene

C10H13Br — CID 23372911

IUPAC5-bromo-6-ethenyl-5,6-dimethylcyclohexa-1,3-diene
SMILESC=CC1(C)C=CC=CC1(C)Br
InChIInChI=1S/C10H13Br/c1-4-9(2)7-5-6-8-10(9,3)11/h4-8H,1H2,2-3H3
InChIKeyZVRMWYFTXAMSQW-UHFFFAOYSA-N
MW213.12 g/mol
LogP3.46
Rot. Bonds1

About 5-bromo-6-ethenyl-5,6-dimethylcyclohexa-1,3-diene

5-bromo-6-ethenyl-5,6-dimethylcyclohexa-1,3-diene (PubChem CID 23372911) has the molecular formula C10H13Br and a molecular weight of 213.12 g/mol. Its IUPAC name is 5-bromo-6-ethenyl-5,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-6-ethenyl-5,6-dimethylcyclohexa-1,3-diene
PubChem CID23372911
Molecular FormulaC10H13Br
Molecular Weight213.12 g/mol
Exact Mass212.02
IUPAC Name5-bromo-6-ethenyl-5,6-dimethylcyclohexa-1,3-diene
SMILESC=CC1(C)C=CC=CC1(C)Br
InChIInChI=1S/C10H13Br/c1-4-9(2)7-5-6-8-10(9,3)11/h4-8H,1H2,2-3H3
InChIKeyZVRMWYFTXAMSQW-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.12
LogP ≤ 53.46
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 5-bromo-6-ethenyl-5,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5-bromo-6-ethenyl-5,6-dimethylcyclohexa-1,3-diene (CID 23372911) is 5-bromo-6-ethenyl-5,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-6-ethenyl-5,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-6-ethenyl-5,6-dimethylcyclohexa-1,3-diene is C=CC1(C)C=CC=CC1(C)Br.
What is the InChIKey of 5-bromo-6-ethenyl-5,6-dimethylcyclohexa-1,3-diene?
The InChIKey is ZVRMWYFTXAMSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br/c1-4-9(2)7-5-6-8-10(9,3)11/h4-8H,1H2,2-3H3.
What are the key properties of 5-bromo-6-ethenyl-5,6-dimethylcyclohexa-1,3-diene?
5-bromo-6-ethenyl-5,6-dimethylcyclohexa-1,3-diene has a molecular weight of 213.12 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-ethenyl-5,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 23372911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).