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

C8H7Br — CID 10866980

IUPAC3-bromobicyclo[4.2.0]octa-1(6),2,4-triene
SMILESBrc1ccc2c(c1)CC2
InChIInChI=1S/C8H7Br/c9-8-4-3-6-1-2-7(6)5-8/h3-5H,1-2H2
InChIKeyGMHHTGYHERDNLO-UHFFFAOYSA-N
MW183.05 g/mol
LogP2.55
Rot. Bonds

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

3-bromobicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 10866980) has the molecular formula C8H7Br and a molecular weight of 183.05 g/mol. Its IUPAC name is 3-bromobicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-bromobicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID10866980
Molecular FormulaC8H7Br
Molecular Weight183.05 g/mol
Exact Mass181.97
IUPAC Name3-bromobicyclo[4.2.0]octa-1(6),2,4-triene
SMILESBrc1ccc2c(c1)CC2
InChIInChI=1S/C8H7Br/c9-8-4-3-6-1-2-7(6)5-8/h3-5H,1-2H2
InChIKeyGMHHTGYHERDNLO-UHFFFAOYSA-N
XLogP2.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.05
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-bromobicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-bromobicyclo[4.2.0]octa-1(6),2,4-triene (CID 10866980) is 3-bromobicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-bromobicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-bromobicyclo[4.2.0]octa-1(6),2,4-triene is Brc1ccc2c(c1)CC2.
What is the InChIKey of 3-bromobicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is GMHHTGYHERDNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br/c9-8-4-3-6-1-2-7(6)5-8/h3-5H,1-2H2.
What are the key properties of 3-bromobicyclo[4.2.0]octa-1(6),2,4-triene?
3-bromobicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 183.05 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 10866980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).