1-cyanocyclohexane-1-carboxylic acid

C8H11NO2 — CID 22640706

IUPAC1-cyanocyclohexane-1-carboxylic acid
SMILESN#CC1(C(=O)O)CCCCC1
InChIInChI=1S/C8H11NO2/c9-6-8(7(10)11)4-2-1-3-5-8/h1-5H2,(H,10,11)
InChIKeyISEJXQAAWBXLGB-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.55
Rot. Bonds1

About 1-cyanocyclohexane-1-carboxylic acid

1-cyanocyclohexane-1-carboxylic acid (PubChem CID 22640706) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 1-cyanocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-cyanocyclohexane-1-carboxylic acid
PubChem CID22640706
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name1-cyanocyclohexane-1-carboxylic acid
SMILESN#CC1(C(=O)O)CCCCC1
InChIInChI=1S/C8H11NO2/c9-6-8(7(10)11)4-2-1-3-5-8/h1-5H2,(H,10,11)
InChIKeyISEJXQAAWBXLGB-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyanocyclohexane-1-carboxylic acid?
The IUPAC name of 1-cyanocyclohexane-1-carboxylic acid (CID 22640706) is 1-cyanocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-cyanocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-cyanocyclohexane-1-carboxylic acid is N#CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-cyanocyclohexane-1-carboxylic acid?
The InChIKey is ISEJXQAAWBXLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c9-6-8(7(10)11)4-2-1-3-5-8/h1-5H2,(H,10,11).
What are the key properties of 1-cyanocyclohexane-1-carboxylic acid?
1-cyanocyclohexane-1-carboxylic acid has a molecular weight of 153.18 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 1-cyanocyclohexane-1-carboxylic acid is sourced from PubChem (CID 22640706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).