1-ethynyl-3-methylidenepyrrolidine-2,5-dione

C7H5NO2 — CID 164846198

IUPAC1-ethynyl-3-methylidenepyrrolidine-2,5-dione
SMILESC#CN1C(=O)CC(=C)C1=O
InChIInChI=1S/C7H5NO2/c1-3-8-6(9)4-5(2)7(8)10/h1H,2,4H2
InChIKeyGTHHNLQBYDXFET-UHFFFAOYSA-N
MW135.12 g/mol
LogP-0.11
Rot. Bonds

About 1-ethynyl-3-methylidenepyrrolidine-2,5-dione

1-ethynyl-3-methylidenepyrrolidine-2,5-dione (PubChem CID 164846198) has the molecular formula C7H5NO2 and a molecular weight of 135.12 g/mol. Its IUPAC name is 1-ethynyl-3-methylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-ethynyl-3-methylidenepyrrolidine-2,5-dione
PubChem CID164846198
Molecular FormulaC7H5NO2
Molecular Weight135.12 g/mol
Exact Mass135.03
IUPAC Name1-ethynyl-3-methylidenepyrrolidine-2,5-dione
SMILESC#CN1C(=O)CC(=C)C1=O
InChIInChI=1S/C7H5NO2/c1-3-8-6(9)4-5(2)7(8)10/h1H,2,4H2
InChIKeyGTHHNLQBYDXFET-UHFFFAOYSA-N
XLogP-0.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 1-ethynyl-3-methylidenepyrrolidine-2,5-dione?
The IUPAC name of 1-ethynyl-3-methylidenepyrrolidine-2,5-dione (CID 164846198) is 1-ethynyl-3-methylidenepyrrolidine-2,5-dione.
What is the SMILES notation for 1-ethynyl-3-methylidenepyrrolidine-2,5-dione?
The canonical SMILES for 1-ethynyl-3-methylidenepyrrolidine-2,5-dione is C#CN1C(=O)CC(=C)C1=O.
What is the InChIKey of 1-ethynyl-3-methylidenepyrrolidine-2,5-dione?
The InChIKey is GTHHNLQBYDXFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2/c1-3-8-6(9)4-5(2)7(8)10/h1H,2,4H2.
What are the key properties of 1-ethynyl-3-methylidenepyrrolidine-2,5-dione?
1-ethynyl-3-methylidenepyrrolidine-2,5-dione has a molecular weight of 135.12 g/mol, XLogP of -0.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-methylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 164846198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).