1-cyanocyclooctane-1-carboxylic acid

C10H15NO2 — CID 80603356

IUPAC1-cyanocyclooctane-1-carboxylic acid
SMILESN#CC1(C(=O)O)CCCCCCC1
InChIInChI=1S/C10H15NO2/c11-8-10(9(12)13)6-4-2-1-3-5-7-10/h1-7H2,(H,12,13)
InChIKeyHYNKMYKEWAHASB-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.33
Rot. Bonds1

About 1-cyanocyclooctane-1-carboxylic acid

1-cyanocyclooctane-1-carboxylic acid (PubChem CID 80603356) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-cyanocyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name1-cyanocyclooctane-1-carboxylic acid
PubChem CID80603356
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1-cyanocyclooctane-1-carboxylic acid
SMILESN#CC1(C(=O)O)CCCCCCC1
InChIInChI=1S/C10H15NO2/c11-8-10(9(12)13)6-4-2-1-3-5-7-10/h1-7H2,(H,12,13)
InChIKeyHYNKMYKEWAHASB-UHFFFAOYSA-N
XLogP2.33
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyanocyclooctane-1-carboxylic acid?
The IUPAC name of 1-cyanocyclooctane-1-carboxylic acid (CID 80603356) is 1-cyanocyclooctane-1-carboxylic acid.
What is the SMILES notation for 1-cyanocyclooctane-1-carboxylic acid?
The canonical SMILES for 1-cyanocyclooctane-1-carboxylic acid is N#CC1(C(=O)O)CCCCCCC1.
What is the InChIKey of 1-cyanocyclooctane-1-carboxylic acid?
The InChIKey is HYNKMYKEWAHASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c11-8-10(9(12)13)6-4-2-1-3-5-7-10/h1-7H2,(H,12,13).
What are the key properties of 1-cyanocyclooctane-1-carboxylic acid?
1-cyanocyclooctane-1-carboxylic acid has a molecular weight of 181.23 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanocyclooctane-1-carboxylic acid is sourced from PubChem (CID 80603356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).