1-cyanocyclopent-3-ene-1-carboxylic acid

C7H7NO2 — CID 65353708

IUPAC1-cyanocyclopent-3-ene-1-carboxylic acid
SMILESN#CC1(C(=O)O)CC=CC1
InChIInChI=1S/C7H7NO2/c8-5-7(6(9)10)3-1-2-4-7/h1-2H,3-4H2,(H,9,10)
InChIKeyXPQGBQBKRHDZSM-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.93
Rot. Bonds1

About 1-cyanocyclopent-3-ene-1-carboxylic acid

1-cyanocyclopent-3-ene-1-carboxylic acid (PubChem CID 65353708) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 1-cyanocyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-cyanocyclopent-3-ene-1-carboxylic acid
PubChem CID65353708
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name1-cyanocyclopent-3-ene-1-carboxylic acid
SMILESN#CC1(C(=O)O)CC=CC1
InChIInChI=1S/C7H7NO2/c8-5-7(6(9)10)3-1-2-4-7/h1-2H,3-4H2,(H,9,10)
InChIKeyXPQGBQBKRHDZSM-UHFFFAOYSA-N
XLogP0.93
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.93
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 1-cyanocyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 1-cyanocyclopent-3-ene-1-carboxylic acid (CID 65353708) is 1-cyanocyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-cyanocyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 1-cyanocyclopent-3-ene-1-carboxylic acid is N#CC1(C(=O)O)CC=CC1.
What is the InChIKey of 1-cyanocyclopent-3-ene-1-carboxylic acid?
The InChIKey is XPQGBQBKRHDZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c8-5-7(6(9)10)3-1-2-4-7/h1-2H,3-4H2,(H,9,10).
What are the key properties of 1-cyanocyclopent-3-ene-1-carboxylic acid?
1-cyanocyclopent-3-ene-1-carboxylic acid has a molecular weight of 137.14 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanocyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 65353708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).