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

C10H13NO2 — CID 5167406

IUPAC2-cyanobicyclo[2.2.2]octane-1-carboxylic acid
SMILESN#CC1CC2CCC1(C(=O)O)CC2
InChIInChI=1S/C10H13NO2/c11-6-8-5-7-1-3-10(8,4-2-7)9(12)13/h7-8H,1-5H2,(H,12,13)
InChIKeyNAOJWDWMTPFEEI-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.79
Rot. Bonds1

About 2-cyanobicyclo[2.2.2]octane-1-carboxylic acid

2-cyanobicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 5167406) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-cyanobicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name2-cyanobicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID5167406
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-cyanobicyclo[2.2.2]octane-1-carboxylic acid
SMILESN#CC1CC2CCC1(C(=O)O)CC2
InChIInChI=1S/C10H13NO2/c11-6-8-5-7-1-3-10(8,4-2-7)9(12)13/h7-8H,1-5H2,(H,12,13)
InChIKeyNAOJWDWMTPFEEI-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-cyanobicyclo[2.2.2]octane-1-carboxylic acid 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 2-cyanobicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 2-cyanobicyclo[2.2.2]octane-1-carboxylic acid (CID 5167406) is 2-cyanobicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 2-cyanobicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 2-cyanobicyclo[2.2.2]octane-1-carboxylic acid is N#CC1CC2CCC1(C(=O)O)CC2.
What is the InChIKey of 2-cyanobicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is NAOJWDWMTPFEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c11-6-8-5-7-1-3-10(8,4-2-7)9(12)13/h7-8H,1-5H2,(H,12,13).
What are the key properties of 2-cyanobicyclo[2.2.2]octane-1-carboxylic acid?
2-cyanobicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 179.22 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanobicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 5167406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).