3'-(bromomethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,2'-oxirane]

C9H11BrO — CID 86213224

IUPAC3'-(bromomethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,2'-oxirane]
SMILESBrCC1OC12CC1C=CC2C1
InChIInChI=1S/C9H11BrO/c10-5-8-9(11-8)4-6-1-2-7(9)3-6/h1-2,6-8H,3-5H2
InChIKeyQULHSNPPOLCBIN-UHFFFAOYSA-N
MW215.09 g/mol
LogP2.11
Rot. Bonds1

About 3'-(bromomethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,2'-oxirane]

3'-(bromomethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,2'-oxirane] (PubChem CID 86213224) has the molecular formula C9H11BrO and a molecular weight of 215.09 g/mol. Its IUPAC name is 3'-(bromomethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,2'-oxirane].

Molecular Properties

Compound Name3'-(bromomethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,2'-oxirane]
PubChem CID86213224
Molecular FormulaC9H11BrO
Molecular Weight215.09 g/mol
Exact Mass214.00
IUPAC Name3'-(bromomethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,2'-oxirane]
SMILESBrCC1OC12CC1C=CC2C1
InChIInChI=1S/C9H11BrO/c10-5-8-9(11-8)4-6-1-2-7(9)3-6/h1-2,6-8H,3-5H2
InChIKeyQULHSNPPOLCBIN-UHFFFAOYSA-N
XLogP2.11
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3'-(bromomethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,2'-oxirane]?
The IUPAC name of 3'-(bromomethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,2'-oxirane] (CID 86213224) is 3'-(bromomethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,2'-oxirane].
What is the SMILES notation for 3'-(bromomethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,2'-oxirane]?
The canonical SMILES for 3'-(bromomethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,2'-oxirane] is BrCC1OC12CC1C=CC2C1.
What is the InChIKey of 3'-(bromomethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,2'-oxirane]?
The InChIKey is QULHSNPPOLCBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO/c10-5-8-9(11-8)4-6-1-2-7(9)3-6/h1-2,6-8H,3-5H2.
What are the key properties of 3'-(bromomethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,2'-oxirane]?
3'-(bromomethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,2'-oxirane] has a molecular weight of 215.09 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(bromomethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,2'-oxirane] is sourced from PubChem (CID 86213224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).