1-phenylbicyclo[2.2.1]hept-2-ene;toluene

C20H22 — CID 86643590

IUPAC1-phenylbicyclo[2.2.1]hept-2-ene;toluene
SMILESC1=CC2(c3ccccc3)CCC1C2.Cc1ccccc1
InChIInChI=1S/C13H14.C7H8/c1-2-4-12(5-3-1)13-8-6-11(10-13)7-9-13;1-7-5-3-2-4-6-7/h1-6,8,11H,7,9-10H2;2-6H,1H3
InChIKeyUZQZEDXAQSUKFO-UHFFFAOYSA-N
MW262.40 g/mol
LogP5.29
Rot. Bonds1

About 1-phenylbicyclo[2.2.1]hept-2-ene;toluene

1-phenylbicyclo[2.2.1]hept-2-ene;toluene (PubChem CID 86643590) has the molecular formula C20H22 and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-phenylbicyclo[2.2.1]hept-2-ene;toluene.

Molecular Properties

Compound Name1-phenylbicyclo[2.2.1]hept-2-ene;toluene
PubChem CID86643590
Molecular FormulaC20H22
Molecular Weight262.40 g/mol
Exact Mass262.17
IUPAC Name1-phenylbicyclo[2.2.1]hept-2-ene;toluene
SMILESC1=CC2(c3ccccc3)CCC1C2.Cc1ccccc1
InChIInChI=1S/C13H14.C7H8/c1-2-4-12(5-3-1)13-8-6-11(10-13)7-9-13;1-7-5-3-2-4-6-7/h1-6,8,11H,7,9-10H2;2-6H,1H3
InChIKeyUZQZEDXAQSUKFO-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.40
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-phenylbicyclo[2.2.1]hept-2-ene;toluene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-phenylbicyclo[2.2.1]hept-2-ene;toluene?
The IUPAC name of 1-phenylbicyclo[2.2.1]hept-2-ene;toluene (CID 86643590) is 1-phenylbicyclo[2.2.1]hept-2-ene;toluene.
What is the SMILES notation for 1-phenylbicyclo[2.2.1]hept-2-ene;toluene?
The canonical SMILES for 1-phenylbicyclo[2.2.1]hept-2-ene;toluene is C1=CC2(c3ccccc3)CCC1C2.Cc1ccccc1.
What is the InChIKey of 1-phenylbicyclo[2.2.1]hept-2-ene;toluene?
The InChIKey is UZQZEDXAQSUKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.C7H8/c1-2-4-12(5-3-1)13-8-6-11(10-13)7-9-13;1-7-5-3-2-4-6-7/h1-6,8,11H,7,9-10H2;2-6H,1H3.
What are the key properties of 1-phenylbicyclo[2.2.1]hept-2-ene;toluene?
1-phenylbicyclo[2.2.1]hept-2-ene;toluene has a molecular weight of 262.40 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbicyclo[2.2.1]hept-2-ene;toluene is sourced from PubChem (CID 86643590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).