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

C9H11Br — CID 126604137

IUPAC2-(bromomethyl)-5-ethenylcyclohexa-1,3-diene
SMILESC=CC1C=CC(CBr)=CC1
InChIInChI=1S/C9H11Br/c1-2-8-3-5-9(7-10)6-4-8/h2-3,5-6,8H,1,4,7H2
InChIKeyALBFCJTVZHQEDX-UHFFFAOYSA-N
MW199.09 g/mol
LogP3.07
Rot. Bonds2

About 2-(bromomethyl)-5-ethenylcyclohexa-1,3-diene

2-(bromomethyl)-5-ethenylcyclohexa-1,3-diene (PubChem CID 126604137) has the molecular formula C9H11Br and a molecular weight of 199.09 g/mol. Its IUPAC name is 2-(bromomethyl)-5-ethenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(bromomethyl)-5-ethenylcyclohexa-1,3-diene
PubChem CID126604137
Molecular FormulaC9H11Br
Molecular Weight199.09 g/mol
Exact Mass198.00
IUPAC Name2-(bromomethyl)-5-ethenylcyclohexa-1,3-diene
SMILESC=CC1C=CC(CBr)=CC1
InChIInChI=1S/C9H11Br/c1-2-8-3-5-9(7-10)6-4-8/h2-3,5-6,8H,1,4,7H2
InChIKeyALBFCJTVZHQEDX-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 2-(bromomethyl)-5-ethenylcyclohexa-1,3-diene?
The IUPAC name of 2-(bromomethyl)-5-ethenylcyclohexa-1,3-diene (CID 126604137) is 2-(bromomethyl)-5-ethenylcyclohexa-1,3-diene.
What is the SMILES notation for 2-(bromomethyl)-5-ethenylcyclohexa-1,3-diene?
The canonical SMILES for 2-(bromomethyl)-5-ethenylcyclohexa-1,3-diene is C=CC1C=CC(CBr)=CC1.
What is the InChIKey of 2-(bromomethyl)-5-ethenylcyclohexa-1,3-diene?
The InChIKey is ALBFCJTVZHQEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br/c1-2-8-3-5-9(7-10)6-4-8/h2-3,5-6,8H,1,4,7H2.
What are the key properties of 2-(bromomethyl)-5-ethenylcyclohexa-1,3-diene?
2-(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 2-(bromomethyl)-5-ethenylcyclohexa-1,3-diene is sourced from PubChem (CID 126604137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).