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

C8H5Cl — CID 174432585

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;chloroethyne
SMILESC#CCl.C1=CC2=CC=C21
InChIInChI=1S/C6H4.C2HCl/c1-2-6-4-3-5(1)6;1-2-3/h1-4H;1H
InChIKeyHEVBQLPIYMJIRW-UHFFFAOYSA-N
MW136.58 g/mol
LogP—
Rot. Bonds

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

Bicyclo[2.2.0]hexa-1,3,5-triene;chloroethyne (PubChem CID 174432585) has the molecular formula C8H5Cl and a molecular weight of 136.58 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;chloroethyne.

Molecular Properties

Compound NameBicyclo[2.2.0]hexa-1,3,5-triene;chloroethyne
PubChem CID174432585
Molecular FormulaC8H5Cl
Molecular Weight136.58 g/mol
Exact Mass136.01
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;chloroethyne
SMILESC#CCl.C1=CC2=CC=C21
InChIInChI=1S/C6H4.C2HCl/c1-2-6-4-3-5(1)6;1-2-3/h1-4H;1H
InChIKeyHEVBQLPIYMJIRW-UHFFFAOYSA-N
XLogP—
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity77

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Bicyclo[2.2.0]hexa-1,3,5-triene;chloroethyne?
The IUPAC name of Bicyclo[2.2.0]hexa-1,3,5-triene;chloroethyne (CID 174432585) is bicyclo[2.2.0]hexa-1,3,5-triene;chloroethyne.
What is the SMILES notation for Bicyclo[2.2.0]hexa-1,3,5-triene;chloroethyne?
The canonical SMILES for Bicyclo[2.2.0]hexa-1,3,5-triene;chloroethyne is C#CCl.C1=CC2=CC=C21.
What is the InChIKey of Bicyclo[2.2.0]hexa-1,3,5-triene;chloroethyne?
The InChIKey is HEVBQLPIYMJIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C2HCl/c1-2-6-4-3-5(1)6;1-2-3/h1-4H;1H.
What are the key properties of Bicyclo[2.2.0]hexa-1,3,5-triene;chloroethyne?
Bicyclo[2.2.0]hexa-1,3,5-triene;chloroethyne has a molecular weight of 136.58 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;chloroethyne is sourced from PubChem (CID 174432585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).