3-cyanobicyclo[3.2.1]octane-3-carboxylic acid

C10H13NO2 — CID 165470356

IUPAC3-cyanobicyclo[3.2.1]octane-3-carboxylic acid
SMILESN#CC1(C(=O)O)CC2CCC(C2)C1
InChIInChI=1S/C10H13NO2/c11-6-10(9(12)13)4-7-1-2-8(3-7)5-10/h7-8H,1-5H2,(H,12,13)
InChIKeyFZXKYHIVGAKHOR-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.79
Rot. Bonds1

About 3-cyanobicyclo[3.2.1]octane-3-carboxylic acid

3-cyanobicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 165470356) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-cyanobicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name3-cyanobicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID165470356
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-cyanobicyclo[3.2.1]octane-3-carboxylic acid
SMILESN#CC1(C(=O)O)CC2CCC(C2)C1
InChIInChI=1S/C10H13NO2/c11-6-10(9(12)13)4-7-1-2-8(3-7)5-10/h7-8H,1-5H2,(H,12,13)
InChIKeyFZXKYHIVGAKHOR-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 3-cyanobicyclo[3.2.1]octane-3-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

Related Compounds

(1-Cyanocyclohexyl)acetic acid
CID 11073797
1-Cyanocyclohexane-1-carboxylic acid
CID 22640706
3-Cyanocyclohexane-1-carboxylic acid
CID 18417098
1-Cyanocycloheptane-1-carboxylic acid
CID 28942318
2-(3-Cyanocyclohexyl)acetic acid
CID 82413848
4-Cyanobicyclo[2.2.1]heptane-1-carboxylic acid
CID 23422998
2-Cyanobicyclo(2.2.1)heptane-2-carboxylic acid
CID 104175346
Bicyclo[3.2.1]octane-1-carboxylic acid
CID 12757491
2-(1-Cyano-3,3-dimethylcyclohexyl)acetic acid
CID 17945322
2-(1-Cyano-4-propylcyclohexyl)acetic acid
CID 17945330
2-(4-Cyano-4-methylcyclohexyl)acetic acid
CID 18728451
2-Cyano-2-(1,3,3,5,5-pentamethylcyclohexyl)acetic acid
CID 18783156

Frequently Asked Questions

What is the IUPAC name of 3-cyanobicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 3-cyanobicyclo[3.2.1]octane-3-carboxylic acid (CID 165470356) is 3-cyanobicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 3-cyanobicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 3-cyanobicyclo[3.2.1]octane-3-carboxylic acid is N#CC1(C(=O)O)CC2CCC(C2)C1.
What is the InChIKey of 3-cyanobicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is FZXKYHIVGAKHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c11-6-10(9(12)13)4-7-1-2-8(3-7)5-10/h7-8H,1-5H2,(H,12,13).
What are the key properties of 3-cyanobicyclo[3.2.1]octane-3-carboxylic acid?
3-cyanobicyclo[3.2.1]octane-3-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 3-cyanobicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 165470356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).