4-cyanobicyclo[2.2.2]octane-1-carboxylic acid

C10H13NO2 — CID 3600093

IUPAC4-cyanobicyclo[2.2.2]octane-1-carboxylic acid
SMILESN#CC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C10H13NO2/c11-7-9-1-4-10(5-2-9,6-3-9)8(12)13/h1-6H2,(H,12,13)
InChIKeyONXKUOTWYIGFMY-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.94
Rot. Bonds1

About 4-cyanobicyclo[2.2.2]octane-1-carboxylic acid

4-cyanobicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 3600093) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-cyanobicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-cyanobicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID3600093
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name4-cyanobicyclo[2.2.2]octane-1-carboxylic acid
SMILESN#CC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C10H13NO2/c11-7-9-1-4-10(5-2-9,6-3-9)8(12)13/h1-6H2,(H,12,13)
InChIKeyONXKUOTWYIGFMY-UHFFFAOYSA-N
XLogP1.94
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyanobicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-cyanobicyclo[2.2.2]octane-1-carboxylic acid (CID 3600093) is 4-cyanobicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-cyanobicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-cyanobicyclo[2.2.2]octane-1-carboxylic acid is N#CC12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-cyanobicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is ONXKUOTWYIGFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c11-7-9-1-4-10(5-2-9,6-3-9)8(12)13/h1-6H2,(H,12,13).
What are the key properties of 4-cyanobicyclo[2.2.2]octane-1-carboxylic acid?
4-cyanobicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 179.22 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 3600093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).