3-cyanocyclopentane-1-carboxylic acid

C7H9NO2 — CID 82418395

IUPAC3-cyanocyclopentane-1-carboxylic acid
SMILESN#CC1CCC(C(=O)O)C1
InChIInChI=1S/C7H9NO2/c8-4-5-1-2-6(3-5)7(9)10/h5-6H,1-3H2,(H,9,10)
InChIKeyUHUKTBANOMOVBQ-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.01
Rot. Bonds1

About 3-cyanocyclopentane-1-carboxylic acid

3-cyanocyclopentane-1-carboxylic acid (PubChem CID 82418395) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 3-cyanocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-cyanocyclopentane-1-carboxylic acid
PubChem CID82418395
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name3-cyanocyclopentane-1-carboxylic acid
SMILESN#CC1CCC(C(=O)O)C1
InChIInChI=1S/C7H9NO2/c8-4-5-1-2-6(3-5)7(9)10/h5-6H,1-3H2,(H,9,10)
InChIKeyUHUKTBANOMOVBQ-UHFFFAOYSA-N
XLogP1.01
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyanocyclopentane-1-carboxylic acid?
The IUPAC name of 3-cyanocyclopentane-1-carboxylic acid (CID 82418395) is 3-cyanocyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-cyanocyclopentane-1-carboxylic acid?
The canonical SMILES for 3-cyanocyclopentane-1-carboxylic acid is N#CC1CCC(C(=O)O)C1.
What is the InChIKey of 3-cyanocyclopentane-1-carboxylic acid?
The InChIKey is UHUKTBANOMOVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c8-4-5-1-2-6(3-5)7(9)10/h5-6H,1-3H2,(H,9,10).
What are the key properties of 3-cyanocyclopentane-1-carboxylic acid?
3-cyanocyclopentane-1-carboxylic acid has a molecular weight of 139.15 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanocyclopentane-1-carboxylic acid is sourced from PubChem (CID 82418395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).