3-(bromomethyl)bicyclo[4.2.0]octa-1(6),2,4-triene

C9H9Br — CID 71356595

IUPAC3-(bromomethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESBrCc1ccc2c(c1)CC2
InChIInChI=1S/C9H9Br/c10-6-7-1-2-8-3-4-9(8)5-7/h1-2,5H,3-4,6H2
InChIKeyIGMGCMGCSKLTLA-UHFFFAOYSA-N
MW197.07 g/mol
LogP2.68
Rot. Bonds1

About 3-(bromomethyl)bicyclo[4.2.0]octa-1(6),2,4-triene

3-(bromomethyl)bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 71356595) has the molecular formula C9H9Br and a molecular weight of 197.07 g/mol. Its IUPAC name is 3-(bromomethyl)bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-(bromomethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID71356595
Molecular FormulaC9H9Br
Molecular Weight197.07 g/mol
Exact Mass195.99
IUPAC Name3-(bromomethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESBrCc1ccc2c(c1)CC2
InChIInChI=1S/C9H9Br/c10-6-7-1-2-8-3-4-9(8)5-7/h1-2,5H,3-4,6H2
InChIKeyIGMGCMGCSKLTLA-UHFFFAOYSA-N
XLogP2.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.07
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-(bromomethyl)bicyclo[4.2.0]octa-1(6),2,4-triene (CID 71356595) is 3-(bromomethyl)bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-(bromomethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-(bromomethyl)bicyclo[4.2.0]octa-1(6),2,4-triene is BrCc1ccc2c(c1)CC2.
What is the InChIKey of 3-(bromomethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is IGMGCMGCSKLTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br/c10-6-7-1-2-8-3-4-9(8)5-7/h1-2,5H,3-4,6H2.
What are the key properties of 3-(bromomethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
3-(bromomethyl)bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 197.07 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 71356595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).