5-(2-chloroethyl)bicyclo[2.2.1]hept-2-ene

C9H13Cl — CID 18413322

IUPAC5-(2-chloroethyl)bicyclo[2.2.1]hept-2-ene
SMILESClCCC1CC2C=CC1C2
InChIInChI=1S/C9H13Cl/c10-4-3-9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2
InChIKeyJCHDZHTVBMCNRM-UHFFFAOYSA-N
MW156.66 g/mol
LogP2.83
Rot. Bonds2

About 5-(2-chloroethyl)bicyclo[2.2.1]hept-2-ene

5-(2-chloroethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 18413322) has the molecular formula C9H13Cl and a molecular weight of 156.66 g/mol. Its IUPAC name is 5-(2-chloroethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(2-chloroethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID18413322
Molecular FormulaC9H13Cl
Molecular Weight156.66 g/mol
Exact Mass156.07
IUPAC Name5-(2-chloroethyl)bicyclo[2.2.1]hept-2-ene
SMILESClCCC1CC2C=CC1C2
InChIInChI=1S/C9H13Cl/c10-4-3-9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2
InChIKeyJCHDZHTVBMCNRM-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.66
LogP ≤ 52.83
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'}

Analyze 5-(2-chloroethyl)bicyclo[2.2.1]hept-2-ene 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 5-(2-chloroethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(2-chloroethyl)bicyclo[2.2.1]hept-2-ene (CID 18413322) is 5-(2-chloroethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(2-chloroethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(2-chloroethyl)bicyclo[2.2.1]hept-2-ene is ClCCC1CC2C=CC1C2.
What is the InChIKey of 5-(2-chloroethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is JCHDZHTVBMCNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl/c10-4-3-9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2.
What are the key properties of 5-(2-chloroethyl)bicyclo[2.2.1]hept-2-ene?
5-(2-chloroethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 156.66 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 18413322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).