3-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate

C8H8BrO2- — CID 154609774

IUPAC3-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])C1C2C=CC(C2)C1Br
InChIInChI=1S/C8H9BrO2/c9-7-5-2-1-4(3-5)6(7)8(10)11/h1-2,4-7H,3H2,(H,10,11)/p-1
InChIKeyPNNKZEKHGSKTOG-UHFFFAOYSA-M
MW216.05 g/mol
LogP0.32
Rot. Bonds1

About 3-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate

3-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 154609774) has the molecular formula C8H8BrO2- and a molecular weight of 216.05 g/mol. Its IUPAC name is 3-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name3-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID154609774
Molecular FormulaC8H8BrO2-
Molecular Weight216.05 g/mol
Exact Mass214.97
IUPAC Name3-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])C1C2C=CC(C2)C1Br
InChIInChI=1S/C8H9BrO2/c9-7-5-2-1-4(3-5)6(7)8(10)11/h1-2,4-7H,3H2,(H,10,11)/p-1
InChIKeyPNNKZEKHGSKTOG-UHFFFAOYSA-M
XLogP0.32
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.05
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 3-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 154609774) is 3-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 3-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 3-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])C1C2C=CC(C2)C1Br.
What is the InChIKey of 3-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PNNKZEKHGSKTOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9BrO2/c9-7-5-2-1-4(3-5)6(7)8(10)11/h1-2,4-7H,3H2,(H,10,11)/p-1.
What are the key properties of 3-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate?
3-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 216.05 g/mol, XLogP of 0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 154609774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).