4-cyanobicyclo[2.2.1]heptane-1-carboxylic acid

C9H11NO2 — CID 23422998

IUPAC4-cyanobicyclo[2.2.1]heptane-1-carboxylic acid
SMILESN#CC12CCC(C(=O)O)(CC1)C2
InChIInChI=1S/C9H11NO2/c10-6-8-1-3-9(5-8,4-2-8)7(11)12/h1-5H2,(H,11,12)
InChIKeyQQKHEPKDPRLHBW-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.55
Rot. Bonds1

About 4-cyanobicyclo[2.2.1]heptane-1-carboxylic acid

4-cyanobicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 23422998) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 4-cyanobicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name4-cyanobicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID23422998
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name4-cyanobicyclo[2.2.1]heptane-1-carboxylic acid
SMILESN#CC12CCC(C(=O)O)(CC1)C2
InChIInChI=1S/C9H11NO2/c10-6-8-1-3-9(5-8,4-2-8)7(11)12/h1-5H2,(H,11,12)
InChIKeyQQKHEPKDPRLHBW-UHFFFAOYSA-N
XLogP1.55
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-cyanobicyclo[2.2.1]heptane-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 4-cyanobicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of 4-cyanobicyclo[2.2.1]heptane-1-carboxylic acid (CID 23422998) is 4-cyanobicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for 4-cyanobicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for 4-cyanobicyclo[2.2.1]heptane-1-carboxylic acid is N#CC12CCC(C(=O)O)(CC1)C2.
What is the InChIKey of 4-cyanobicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is QQKHEPKDPRLHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c10-6-8-1-3-9(5-8,4-2-8)7(11)12/h1-5H2,(H,11,12).
What are the key properties of 4-cyanobicyclo[2.2.1]heptane-1-carboxylic acid?
4-cyanobicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 165.19 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 23422998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).