5-(bromomethyl)-5-ethenylcyclohexa-1,3-diene

C9H11Br — CID 21253615

IUPAC5-(bromomethyl)-5-ethenylcyclohexa-1,3-diene
SMILESC=CC1(CBr)C=CC=CC1
InChIInChI=1S/C9H11Br/c1-2-9(8-10)6-4-3-5-7-9/h2-6H,1,7-8H2
InChIKeyPWLCKEBYFRHBAQ-UHFFFAOYSA-N
MW199.09 g/mol
LogP3.07
Rot. Bonds2

About 5-(bromomethyl)-5-ethenylcyclohexa-1,3-diene

5-(bromomethyl)-5-ethenylcyclohexa-1,3-diene (PubChem CID 21253615) has the molecular formula C9H11Br and a molecular weight of 199.09 g/mol. Its IUPAC name is 5-(bromomethyl)-5-ethenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(bromomethyl)-5-ethenylcyclohexa-1,3-diene
PubChem CID21253615
Molecular FormulaC9H11Br
Molecular Weight199.09 g/mol
Exact Mass198.00
IUPAC Name5-(bromomethyl)-5-ethenylcyclohexa-1,3-diene
SMILESC=CC1(CBr)C=CC=CC1
InChIInChI=1S/C9H11Br/c1-2-9(8-10)6-4-3-5-7-9/h2-6H,1,7-8H2
InChIKeyPWLCKEBYFRHBAQ-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.09
LogP ≤ 53.07
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-(bromomethyl)-5-ethenylcyclohexa-1,3-diene?
The IUPAC name of 5-(bromomethyl)-5-ethenylcyclohexa-1,3-diene (CID 21253615) is 5-(bromomethyl)-5-ethenylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(bromomethyl)-5-ethenylcyclohexa-1,3-diene?
The canonical SMILES for 5-(bromomethyl)-5-ethenylcyclohexa-1,3-diene is C=CC1(CBr)C=CC=CC1.
What is the InChIKey of 5-(bromomethyl)-5-ethenylcyclohexa-1,3-diene?
The InChIKey is PWLCKEBYFRHBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br/c1-2-9(8-10)6-4-3-5-7-9/h2-6H,1,7-8H2.
What are the key properties of 5-(bromomethyl)-5-ethenylcyclohexa-1,3-diene?
5-(bromomethyl)-5-ethenylcyclohexa-1,3-diene has a molecular weight of 199.09 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-5-ethenylcyclohexa-1,3-diene is sourced from PubChem (CID 21253615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).