5,5-dichloro-6-ethylbicyclo[2.2.1]hept-2-ene

C9H12Cl2 — CID 21396922

IUPAC5,5-dichloro-6-ethylbicyclo[2.2.1]hept-2-ene
SMILESCCC1C2C=CC(C2)C1(Cl)Cl
InChIInChI=1S/C9H12Cl2/c1-2-8-6-3-4-7(5-6)9(8,10)11/h3-4,6-8H,2,5H2,1H3
InChIKeySIWNDEGGOCJMNA-UHFFFAOYSA-N
MW191.10 g/mol
LogP3.39
Rot. Bonds1

About 5,5-dichloro-6-ethylbicyclo[2.2.1]hept-2-ene

5,5-dichloro-6-ethylbicyclo[2.2.1]hept-2-ene (PubChem CID 21396922) has the molecular formula C9H12Cl2 and a molecular weight of 191.10 g/mol. Its IUPAC name is 5,5-dichloro-6-ethylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,5-dichloro-6-ethylbicyclo[2.2.1]hept-2-ene
PubChem CID21396922
Molecular FormulaC9H12Cl2
Molecular Weight191.10 g/mol
Exact Mass190.03
IUPAC Name5,5-dichloro-6-ethylbicyclo[2.2.1]hept-2-ene
SMILESCCC1C2C=CC(C2)C1(Cl)Cl
InChIInChI=1S/C9H12Cl2/c1-2-8-6-3-4-7(5-6)9(8,10)11/h3-4,6-8H,2,5H2,1H3
InChIKeySIWNDEGGOCJMNA-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.10
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dichloro-6-ethylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,5-dichloro-6-ethylbicyclo[2.2.1]hept-2-ene (CID 21396922) is 5,5-dichloro-6-ethylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,5-dichloro-6-ethylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,5-dichloro-6-ethylbicyclo[2.2.1]hept-2-ene is CCC1C2C=CC(C2)C1(Cl)Cl.
What is the InChIKey of 5,5-dichloro-6-ethylbicyclo[2.2.1]hept-2-ene?
The InChIKey is SIWNDEGGOCJMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2/c1-2-8-6-3-4-7(5-6)9(8,10)11/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 5,5-dichloro-6-ethylbicyclo[2.2.1]hept-2-ene?
5,5-dichloro-6-ethylbicyclo[2.2.1]hept-2-ene has a molecular weight of 191.10 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloro-6-ethylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 21396922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).