1-phenylbicyclo[4.1.0]heptane

C13H16 — CID 582374

IUPAC1-phenylbicyclo[4.1.0]heptane
SMILESc1ccc(C23CCCCC2C3)cc1
InChIInChI=1S/C13H16/c1-2-6-11(7-3-1)13-9-5-4-8-12(13)10-13/h1-3,6-7,12H,4-5,8-10H2
InChIKeyGJUWIDAFIWWNSH-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.52
Rot. Bonds1

About 1-phenylbicyclo[4.1.0]heptane

1-phenylbicyclo[4.1.0]heptane (PubChem CID 582374) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-phenylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-phenylbicyclo[4.1.0]heptane
PubChem CID582374
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name1-phenylbicyclo[4.1.0]heptane
SMILESc1ccc(C23CCCCC2C3)cc1
InChIInChI=1S/C13H16/c1-2-6-11(7-3-1)13-9-5-4-8-12(13)10-13/h1-3,6-7,12H,4-5,8-10H2
InChIKeyGJUWIDAFIWWNSH-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-phenylbicyclo[4.1.0]heptane?
The IUPAC name of 1-phenylbicyclo[4.1.0]heptane (CID 582374) is 1-phenylbicyclo[4.1.0]heptane.
What is the SMILES notation for 1-phenylbicyclo[4.1.0]heptane?
The canonical SMILES for 1-phenylbicyclo[4.1.0]heptane is c1ccc(C23CCCCC2C3)cc1.
What is the InChIKey of 1-phenylbicyclo[4.1.0]heptane?
The InChIKey is GJUWIDAFIWWNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-2-6-11(7-3-1)13-9-5-4-8-12(13)10-13/h1-3,6-7,12H,4-5,8-10H2.
What are the key properties of 1-phenylbicyclo[4.1.0]heptane?
1-phenylbicyclo[4.1.0]heptane has a molecular weight of 172.27 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbicyclo[4.1.0]heptane is sourced from PubChem (CID 582374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).