4-iminocyclohex-1-en-5-yne-1-carboxylic acid

C7H5NO2 — CID 123295026

IUPAC4-iminocyclohex-1-en-5-yne-1-carboxylic acid
SMILES[H]/N=C1/C#CC(C(=O)O)=CC1
InChIInChI=1S/C7H5NO2/c8-6-3-1-5(2-4-6)7(9)10/h1,8H,3H2,(H,9,10)/b8-6+
InChIKeyXQRHLIHJSCAYFX-SOFGYWHQSA-N
MW135.12 g/mol
LogP0.42
Rot. Bonds1

About 4-iminocyclohex-1-en-5-yne-1-carboxylic acid

4-iminocyclohex-1-en-5-yne-1-carboxylic acid (PubChem CID 123295026) has the molecular formula C7H5NO2 and a molecular weight of 135.12 g/mol. Its IUPAC name is 4-iminocyclohex-1-en-5-yne-1-carboxylic acid.

Molecular Properties

Compound Name4-iminocyclohex-1-en-5-yne-1-carboxylic acid
PubChem CID123295026
Molecular FormulaC7H5NO2
Molecular Weight135.12 g/mol
Exact Mass135.03
IUPAC Name4-iminocyclohex-1-en-5-yne-1-carboxylic acid
SMILES[H]/N=C1/C#CC(C(=O)O)=CC1
InChIInChI=1S/C7H5NO2/c8-6-3-1-5(2-4-6)7(9)10/h1,8H,3H2,(H,9,10)/b8-6+
InChIKeyXQRHLIHJSCAYFX-SOFGYWHQSA-N
XLogP0.42
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iminocyclohex-1-en-5-yne-1-carboxylic acid?
The IUPAC name of 4-iminocyclohex-1-en-5-yne-1-carboxylic acid (CID 123295026) is 4-iminocyclohex-1-en-5-yne-1-carboxylic acid.
What is the SMILES notation for 4-iminocyclohex-1-en-5-yne-1-carboxylic acid?
The canonical SMILES for 4-iminocyclohex-1-en-5-yne-1-carboxylic acid is [H]/N=C1/C#CC(C(=O)O)=CC1.
What is the InChIKey of 4-iminocyclohex-1-en-5-yne-1-carboxylic acid?
The InChIKey is XQRHLIHJSCAYFX-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H5NO2/c8-6-3-1-5(2-4-6)7(9)10/h1,8H,3H2,(H,9,10)/b8-6+.
What are the key properties of 4-iminocyclohex-1-en-5-yne-1-carboxylic acid?
4-iminocyclohex-1-en-5-yne-1-carboxylic acid has a molecular weight of 135.12 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iminocyclohex-1-en-5-yne-1-carboxylic acid is sourced from PubChem (CID 123295026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).