Bicyclo[2.2.0]hexa-1,3,5-triene;1-bromo-2-chloroethyne

C8H4BrCl — CID 174430178

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;1-bromo-2-chloroethyne
SMILESC1=CC2=CC=C21.C(#CBr)Cl
InChIInChI=1S/C6H4.C2BrCl/c1-2-6-4-3-5(1)6;3-1-2-4/h1-4H;
InChIKeyAKSGFUFACZABCB-UHFFFAOYSA-N
MW215.47 g/mol
LogP—
Rot. Bonds

About Bicyclo[2.2.0]hexa-1,3,5-triene;1-bromo-2-chloroethyne

Bicyclo[2.2.0]hexa-1,3,5-triene;1-bromo-2-chloroethyne (PubChem CID 174430178) has the molecular formula C8H4BrCl and a molecular weight of 215.47 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;1-bromo-2-chloroethyne.

Molecular Properties

Compound NameBicyclo[2.2.0]hexa-1,3,5-triene;1-bromo-2-chloroethyne
PubChem CID174430178
Molecular FormulaC8H4BrCl
Molecular Weight215.47 g/mol
Exact Mass213.92
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;1-bromo-2-chloroethyne
SMILESC1=CC2=CC=C21.C(#CBr)Cl
InChIInChI=1S/C6H4.C2BrCl/c1-2-6-4-3-5(1)6;3-1-2-4/h1-4H;
InChIKeyAKSGFUFACZABCB-UHFFFAOYSA-N
XLogP—
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity103

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of Bicyclo[2.2.0]hexa-1,3,5-triene;1-bromo-2-chloroethyne?
The IUPAC name of Bicyclo[2.2.0]hexa-1,3,5-triene;1-bromo-2-chloroethyne (CID 174430178) is bicyclo[2.2.0]hexa-1,3,5-triene;1-bromo-2-chloroethyne.
What is the SMILES notation for Bicyclo[2.2.0]hexa-1,3,5-triene;1-bromo-2-chloroethyne?
The canonical SMILES for Bicyclo[2.2.0]hexa-1,3,5-triene;1-bromo-2-chloroethyne is C1=CC2=CC=C21.C(#CBr)Cl.
What is the InChIKey of Bicyclo[2.2.0]hexa-1,3,5-triene;1-bromo-2-chloroethyne?
The InChIKey is AKSGFUFACZABCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C2BrCl/c1-2-6-4-3-5(1)6;3-1-2-4/h1-4H;.
What are the key properties of Bicyclo[2.2.0]hexa-1,3,5-triene;1-bromo-2-chloroethyne?
Bicyclo[2.2.0]hexa-1,3,5-triene;1-bromo-2-chloroethyne has a molecular weight of 215.47 g/mol, XLogP of not available, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Bicyclo[2.2.0]hexa-1,3,5-triene;1-bromo-2-chloroethyne is sourced from PubChem (CID 174430178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).