3-cyanocyclohexane-1-carboxylic acid

C8H11NO2 — CID 18417098

IUPAC3-cyanocyclohexane-1-carboxylic acid
SMILESN#CC1CCCC(C(=O)O)C1
InChIInChI=1S/C8H11NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h6-7H,1-4H2,(H,10,11)
InChIKeyDZUSIUVUMQJGST-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.40
Rot. Bonds1

About 3-cyanocyclohexane-1-carboxylic acid

3-cyanocyclohexane-1-carboxylic acid (PubChem CID 18417098) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 3-cyanocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-cyanocyclohexane-1-carboxylic acid
PubChem CID18417098
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name3-cyanocyclohexane-1-carboxylic acid
SMILESN#CC1CCCC(C(=O)O)C1
InChIInChI=1S/C8H11NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h6-7H,1-4H2,(H,10,11)
InChIKeyDZUSIUVUMQJGST-UHFFFAOYSA-N
XLogP1.40
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyanocyclohexane-1-carboxylic acid?
The IUPAC name of 3-cyanocyclohexane-1-carboxylic acid (CID 18417098) is 3-cyanocyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-cyanocyclohexane-1-carboxylic acid?
The canonical SMILES for 3-cyanocyclohexane-1-carboxylic acid is N#CC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-cyanocyclohexane-1-carboxylic acid?
The InChIKey is DZUSIUVUMQJGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h6-7H,1-4H2,(H,10,11).
What are the key properties of 3-cyanocyclohexane-1-carboxylic acid?
3-cyanocyclohexane-1-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanocyclohexane-1-carboxylic acid is sourced from PubChem (CID 18417098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).