1-phenylbicyclo[2.1.1]hexane

C12H14 — CID 588664

IUPAC1-phenylbicyclo[2.1.1]hexane
SMILESc1ccc(C23CCC(C2)C3)cc1
InChIInChI=1S/C12H14/c1-2-4-11(5-3-1)12-7-6-10(8-12)9-12/h1-5,10H,6-9H2
InChIKeyZLHDXDQOQJBLEK-UHFFFAOYSA-N
MW158.24 g/mol
LogP3.13
Rot. Bonds1

About 1-phenylbicyclo[2.1.1]hexane

1-phenylbicyclo[2.1.1]hexane (PubChem CID 588664) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-phenylbicyclo[2.1.1]hexane.

Molecular Properties

Compound Name1-phenylbicyclo[2.1.1]hexane
PubChem CID588664
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name1-phenylbicyclo[2.1.1]hexane
SMILESc1ccc(C23CCC(C2)C3)cc1
InChIInChI=1S/C12H14/c1-2-4-11(5-3-1)12-7-6-10(8-12)9-12/h1-5,10H,6-9H2
InChIKeyZLHDXDQOQJBLEK-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-phenylbicyclo[2.1.1]hexane?
The IUPAC name of 1-phenylbicyclo[2.1.1]hexane (CID 588664) is 1-phenylbicyclo[2.1.1]hexane.
What is the SMILES notation for 1-phenylbicyclo[2.1.1]hexane?
The canonical SMILES for 1-phenylbicyclo[2.1.1]hexane is c1ccc(C23CCC(C2)C3)cc1.
What is the InChIKey of 1-phenylbicyclo[2.1.1]hexane?
The InChIKey is ZLHDXDQOQJBLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14/c1-2-4-11(5-3-1)12-7-6-10(8-12)9-12/h1-5,10H,6-9H2.
What are the key properties of 1-phenylbicyclo[2.1.1]hexane?
1-phenylbicyclo[2.1.1]hexane has a molecular weight of 158.24 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbicyclo[2.1.1]hexane is sourced from PubChem (CID 588664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).