3-cyclohex-2-yn-1-ylpyrrole-2,5-dione

C10H9NO2 — CID 139707286

IUPAC3-cyclohex-2-yn-1-ylpyrrole-2,5-dione
SMILESO=C1C=C(C2C#CCCC2)C(=O)N1
InChIInChI=1S/C10H9NO2/c12-9-6-8(10(13)11-9)7-4-2-1-3-5-7/h6-7H,1-2,4H2,(H,11,12,13)
InChIKeyIBQPXYWEDUQHRE-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.37
Rot. Bonds1

About 3-cyclohex-2-yn-1-ylpyrrole-2,5-dione

3-cyclohex-2-yn-1-ylpyrrole-2,5-dione (PubChem CID 139707286) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-cyclohex-2-yn-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-cyclohex-2-yn-1-ylpyrrole-2,5-dione
PubChem CID139707286
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name3-cyclohex-2-yn-1-ylpyrrole-2,5-dione
SMILESO=C1C=C(C2C#CCCC2)C(=O)N1
InChIInChI=1S/C10H9NO2/c12-9-6-8(10(13)11-9)7-4-2-1-3-5-7/h6-7H,1-2,4H2,(H,11,12,13)
InChIKeyIBQPXYWEDUQHRE-UHFFFAOYSA-N
XLogP0.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohex-2-yn-1-ylpyrrole-2,5-dione?
The IUPAC name of 3-cyclohex-2-yn-1-ylpyrrole-2,5-dione (CID 139707286) is 3-cyclohex-2-yn-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-cyclohex-2-yn-1-ylpyrrole-2,5-dione?
The canonical SMILES for 3-cyclohex-2-yn-1-ylpyrrole-2,5-dione is O=C1C=C(C2C#CCCC2)C(=O)N1.
What is the InChIKey of 3-cyclohex-2-yn-1-ylpyrrole-2,5-dione?
The InChIKey is IBQPXYWEDUQHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c12-9-6-8(10(13)11-9)7-4-2-1-3-5-7/h6-7H,1-2,4H2,(H,11,12,13).
What are the key properties of 3-cyclohex-2-yn-1-ylpyrrole-2,5-dione?
3-cyclohex-2-yn-1-ylpyrrole-2,5-dione has a molecular weight of 175.19 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohex-2-yn-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 139707286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).