6-cyanocyclohex-3-ene-1-carboxylic acid

C8H9NO2 — CID 13277739

IUPAC6-cyanocyclohex-3-ene-1-carboxylic acid
SMILESN#CC1CC=CCC1C(=O)O
InChIInChI=1S/C8H9NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-2,6-7H,3-4H2,(H,10,11)
InChIKeyQPLNREJCVIVPFE-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.18
Rot. Bonds1

About 6-cyanocyclohex-3-ene-1-carboxylic acid

6-cyanocyclohex-3-ene-1-carboxylic acid (PubChem CID 13277739) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 6-cyanocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-cyanocyclohex-3-ene-1-carboxylic acid
PubChem CID13277739
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name6-cyanocyclohex-3-ene-1-carboxylic acid
SMILESN#CC1CC=CCC1C(=O)O
InChIInChI=1S/C8H9NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-2,6-7H,3-4H2,(H,10,11)
InChIKeyQPLNREJCVIVPFE-UHFFFAOYSA-N
XLogP1.18
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyanocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-cyanocyclohex-3-ene-1-carboxylic acid (CID 13277739) is 6-cyanocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-cyanocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-cyanocyclohex-3-ene-1-carboxylic acid is N#CC1CC=CCC1C(=O)O.
What is the InChIKey of 6-cyanocyclohex-3-ene-1-carboxylic acid?
The InChIKey is QPLNREJCVIVPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-2,6-7H,3-4H2,(H,10,11).
What are the key properties of 6-cyanocyclohex-3-ene-1-carboxylic acid?
6-cyanocyclohex-3-ene-1-carboxylic acid has a molecular weight of 151.16 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyanocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 13277739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).