bicyclo[2.2.1]hepta-2,5-diene;propylbenzene

C16H20 — CID 175311370

IUPACbicyclo[2.2.1]hepta-2,5-diene;propylbenzene
SMILESC1=CC2C=CC1C2.CCCc1ccccc1
InChIInChI=1S/C9H12.C7H8/c1-2-6-9-7-4-3-5-8-9;1-2-7-4-3-6(1)5-7/h3-5,7-8H,2,6H2,1H3;1-4,6-7H,5H2
InChIKeyZHYNQLXUIPYNBZ-UHFFFAOYSA-N
MW212.34 g/mol
LogP4.39
Rot. Bonds2

About bicyclo[2.2.1]hepta-2,5-diene;propylbenzene

bicyclo[2.2.1]hepta-2,5-diene;propylbenzene (PubChem CID 175311370) has the molecular formula C16H20 and a molecular weight of 212.34 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-2,5-diene;propylbenzene.

Molecular Properties

Compound Namebicyclo[2.2.1]hepta-2,5-diene;propylbenzene
PubChem CID175311370
Molecular FormulaC16H20
Molecular Weight212.34 g/mol
Exact Mass212.16
IUPAC Namebicyclo[2.2.1]hepta-2,5-diene;propylbenzene
SMILESC1=CC2C=CC1C2.CCCc1ccccc1
InChIInChI=1S/C9H12.C7H8/c1-2-6-9-7-4-3-5-8-9;1-2-7-4-3-6(1)5-7/h3-5,7-8H,2,6H2,1H3;1-4,6-7H,5H2
InChIKeyZHYNQLXUIPYNBZ-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

propylbenzene tetraiodide
CID 23321652
propylbenzene;hydrobromide
CID 70024036
potassium;hydride;propylbenzene
CID 174749122
butylbenzene;propylbenzene
CID 142022125
lithium;ethyne;propylbenzene
CID 174833014
carbanide;ethane;lanthanum;propane;propylbenzene
CID 161064679
ethane;ethylbenzene;propylbenzene
CID 153343160
benzene;propylbenzene;toluene
CID 142060228
ethane;ethylbenzene;propylbenzene
CID 144852867
1-bromopropane;propylbenzene
CID 158382353
phenol;propylbenzene
CID 18469730
deuteriomethane;fluoromethane;propylbenzene
CID 91154303

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hepta-2,5-diene;propylbenzene?
The IUPAC name of bicyclo[2.2.1]hepta-2,5-diene;propylbenzene (CID 175311370) is bicyclo[2.2.1]hepta-2,5-diene;propylbenzene.
What is the SMILES notation for bicyclo[2.2.1]hepta-2,5-diene;propylbenzene?
The canonical SMILES for bicyclo[2.2.1]hepta-2,5-diene;propylbenzene is C1=CC2C=CC1C2.CCCc1ccccc1.
What is the InChIKey of bicyclo[2.2.1]hepta-2,5-diene;propylbenzene?
The InChIKey is ZHYNQLXUIPYNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C7H8/c1-2-6-9-7-4-3-5-8-9;1-2-7-4-3-6(1)5-7/h3-5,7-8H,2,6H2,1H3;1-4,6-7H,5H2.
What are the key properties of bicyclo[2.2.1]hepta-2,5-diene;propylbenzene?
bicyclo[2.2.1]hepta-2,5-diene;propylbenzene has a molecular weight of 212.34 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hepta-2,5-diene;propylbenzene is sourced from PubChem (CID 175311370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).