3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane

C11H19Cl — CID 50741626

IUPAC3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane
SMILESCC1(C)C2CCC(C2)C1CCCl
InChIInChI=1S/C11H19Cl/c1-11(2)9-4-3-8(7-9)10(11)5-6-12/h8-10H,3-7H2,1-2H3
InChIKeySNSQXHDDJMEBRL-UHFFFAOYSA-N
MW186.73 g/mol
LogP3.69
Rot. Bonds2

About 3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane

3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane (PubChem CID 50741626) has the molecular formula C11H19Cl and a molecular weight of 186.73 g/mol. Its IUPAC name is 3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane
PubChem CID50741626
Molecular FormulaC11H19Cl
Molecular Weight186.73 g/mol
Exact Mass186.12
IUPAC Name3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane
SMILESCC1(C)C2CCC(C2)C1CCCl
InChIInChI=1S/C11H19Cl/c1-11(2)9-4-3-8(7-9)10(11)5-6-12/h8-10H,3-7H2,1-2H3
InChIKeySNSQXHDDJMEBRL-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.73
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane (CID 50741626) is 3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane is CC1(C)C2CCC(C2)C1CCCl.
What is the InChIKey of 3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane?
The InChIKey is SNSQXHDDJMEBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Cl/c1-11(2)9-4-3-8(7-9)10(11)5-6-12/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane?
3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane has a molecular weight of 186.73 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 50741626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).