1-ethynylbicyclo[2.1.1]hexane

C8H10 — CID 167732278

IUPAC1-ethynylbicyclo[2.1.1]hexane
SMILESC#CC12CCC(C1)C2
InChIInChI=1S/C8H10/c1-2-8-4-3-7(5-8)6-8/h1,7H,3-6H2
InChIKeyHIDVYCUQFWKHNS-UHFFFAOYSA-N
MW106.17 g/mol
LogP1.81
Rot. Bonds

About 1-ethynylbicyclo[2.1.1]hexane

1-ethynylbicyclo[2.1.1]hexane (PubChem CID 167732278) has the molecular formula C8H10 and a molecular weight of 106.17 g/mol. Its IUPAC name is 1-ethynylbicyclo[2.1.1]hexane.

Molecular Properties

Compound Name1-ethynylbicyclo[2.1.1]hexane
PubChem CID167732278
Molecular FormulaC8H10
Molecular Weight106.17 g/mol
Exact Mass106.08
IUPAC Name1-ethynylbicyclo[2.1.1]hexane
SMILESC#CC12CCC(C1)C2
InChIInChI=1S/C8H10/c1-2-8-4-3-7(5-8)6-8/h1,7H,3-6H2
InChIKeyHIDVYCUQFWKHNS-UHFFFAOYSA-N
XLogP1.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.17
LogP ≤ 51.81
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 1-ethynylbicyclo[2.1.1]hexane?
The IUPAC name of 1-ethynylbicyclo[2.1.1]hexane (CID 167732278) is 1-ethynylbicyclo[2.1.1]hexane.
What is the SMILES notation for 1-ethynylbicyclo[2.1.1]hexane?
The canonical SMILES for 1-ethynylbicyclo[2.1.1]hexane is C#CC12CCC(C1)C2.
What is the InChIKey of 1-ethynylbicyclo[2.1.1]hexane?
The InChIKey is HIDVYCUQFWKHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10/c1-2-8-4-3-7(5-8)6-8/h1,7H,3-6H2.
What are the key properties of 1-ethynylbicyclo[2.1.1]hexane?
1-ethynylbicyclo[2.1.1]hexane has a molecular weight of 106.17 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylbicyclo[2.1.1]hexane is sourced from PubChem (CID 167732278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).