2-ethenylbicyclo[3.1.1]hepta-1,3,5-triene;hydrochloride

C9H9Cl — CID 67781099

IUPAC2-ethenylbicyclo[3.1.1]hepta-1,3,5-triene;hydrochloride
SMILESC=Cc1ccc2cc1C2.Cl
InChIInChI=1S/C9H8.ClH/c1-2-8-4-3-7-5-9(8)6-7;/h2-5H,1,6H2;1H
InChIKeyMTLABPOFVOREIQ-UHFFFAOYSA-N
MW152.62 g/mol
LogP2.66
Rot. Bonds1

About 2-ethenylbicyclo[3.1.1]hepta-1,3,5-triene;hydrochloride

2-ethenylbicyclo[3.1.1]hepta-1,3,5-triene;hydrochloride (PubChem CID 67781099) has the molecular formula C9H9Cl and a molecular weight of 152.62 g/mol. Its IUPAC name is 2-ethenylbicyclo[3.1.1]hepta-1,3,5-triene;hydrochloride.

Molecular Properties

Compound Name2-ethenylbicyclo[3.1.1]hepta-1,3,5-triene;hydrochloride
PubChem CID67781099
Molecular FormulaC9H9Cl
Molecular Weight152.62 g/mol
Exact Mass152.04
IUPAC Name2-ethenylbicyclo[3.1.1]hepta-1,3,5-triene;hydrochloride
SMILESC=Cc1ccc2cc1C2.Cl
InChIInChI=1S/C9H8.ClH/c1-2-8-4-3-7-5-9(8)6-7;/h2-5H,1,6H2;1H
InChIKeyMTLABPOFVOREIQ-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.62
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-ethenylbicyclo[3.1.1]hepta-1,3,5-triene;hydrochloride?
The IUPAC name of 2-ethenylbicyclo[3.1.1]hepta-1,3,5-triene;hydrochloride (CID 67781099) is 2-ethenylbicyclo[3.1.1]hepta-1,3,5-triene;hydrochloride.
What is the SMILES notation for 2-ethenylbicyclo[3.1.1]hepta-1,3,5-triene;hydrochloride?
The canonical SMILES for 2-ethenylbicyclo[3.1.1]hepta-1,3,5-triene;hydrochloride is C=Cc1ccc2cc1C2.Cl.
What is the InChIKey of 2-ethenylbicyclo[3.1.1]hepta-1,3,5-triene;hydrochloride?
The InChIKey is MTLABPOFVOREIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.ClH/c1-2-8-4-3-7-5-9(8)6-7;/h2-5H,1,6H2;1H.
What are the key properties of 2-ethenylbicyclo[3.1.1]hepta-1,3,5-triene;hydrochloride?
2-ethenylbicyclo[3.1.1]hepta-1,3,5-triene;hydrochloride has a molecular weight of 152.62 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylbicyclo[3.1.1]hepta-1,3,5-triene;hydrochloride is sourced from PubChem (CID 67781099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).