2-chlorobicyclo[2.2.2]octane-2-carboxylic acid

C9H13ClO2 — CID 165475215

IUPAC2-chlorobicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1(Cl)CC2CCC1CC2
InChIInChI=1S/C9H13ClO2/c10-9(8(11)12)5-6-1-3-7(9)4-2-6/h6-7H,1-5H2,(H,11,12)
InChIKeyAGIKNVQVUYDMFO-UHFFFAOYSA-N
MW188.65 g/mol
LogP2.26
Rot. Bonds1

About 2-chlorobicyclo[2.2.2]octane-2-carboxylic acid

2-chlorobicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 165475215) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is 2-chlorobicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name2-chlorobicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID165475215
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name2-chlorobicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1(Cl)CC2CCC1CC2
InChIInChI=1S/C9H13ClO2/c10-9(8(11)12)5-6-1-3-7(9)4-2-6/h6-7H,1-5H2,(H,11,12)
InChIKeyAGIKNVQVUYDMFO-UHFFFAOYSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-chlorobicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 2-chlorobicyclo[2.2.2]octane-2-carboxylic acid (CID 165475215) is 2-chlorobicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 2-chlorobicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 2-chlorobicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1(Cl)CC2CCC1CC2.
What is the InChIKey of 2-chlorobicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is AGIKNVQVUYDMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c10-9(8(11)12)5-6-1-3-7(9)4-2-6/h6-7H,1-5H2,(H,11,12).
What are the key properties of 2-chlorobicyclo[2.2.2]octane-2-carboxylic acid?
2-chlorobicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 188.65 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 165475215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).