5-chlorobicyclo[2.2.1]heptane-2-carboxylic acid

C8H11ClO2 — CID 57197517

IUPAC5-chlorobicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CC1CC2Cl
InChIInChI=1S/C8H11ClO2/c9-7-3-4-1-5(7)2-6(4)8(10)11/h4-7H,1-3H2,(H,10,11)
InChIKeyQHWNEFGVZMFAQO-UHFFFAOYSA-N
MW174.63 g/mol
LogP1.72
Rot. Bonds1

About 5-chlorobicyclo[2.2.1]heptane-2-carboxylic acid

5-chlorobicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 57197517) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 5-chlorobicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-chlorobicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID57197517
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name5-chlorobicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CC1CC2Cl
InChIInChI=1S/C8H11ClO2/c9-7-3-4-1-5(7)2-6(4)8(10)11/h4-7H,1-3H2,(H,10,11)
InChIKeyQHWNEFGVZMFAQO-UHFFFAOYSA-N
XLogP1.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.72
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 5-chlorobicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5-chlorobicyclo[2.2.1]heptane-2-carboxylic acid (CID 57197517) is 5-chlorobicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5-chlorobicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5-chlorobicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1CC2CC1CC2Cl.
What is the InChIKey of 5-chlorobicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QHWNEFGVZMFAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c9-7-3-4-1-5(7)2-6(4)8(10)11/h4-7H,1-3H2,(H,10,11).
What are the key properties of 5-chlorobicyclo[2.2.1]heptane-2-carboxylic acid?
5-chlorobicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 174.63 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorobicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 57197517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).