1-but-3-ynylpyrrolidine-2,5-dione

C8H9NO2 — CID 11298061

IUPAC1-but-3-ynylpyrrolidine-2,5-dione
SMILESC#CCCN1C(=O)CCC1=O
InChIInChI=1S/C8H9NO2/c1-2-3-6-9-7(10)4-5-8(9)11/h1H,3-6H2
InChIKeyZVKVRXMDTPYHHX-UHFFFAOYSA-N
MW151.17 g/mol
LogP0.16
Rot. Bonds2

About 1-but-3-ynylpyrrolidine-2,5-dione

1-but-3-ynylpyrrolidine-2,5-dione (PubChem CID 11298061) has the molecular formula C8H9NO2 and a molecular weight of 151.17 g/mol. Its IUPAC name is 1-but-3-ynylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-but-3-ynylpyrrolidine-2,5-dione
PubChem CID11298061
Molecular FormulaC8H9NO2
Molecular Weight151.17 g/mol
Exact Mass151.06
IUPAC Name1-but-3-ynylpyrrolidine-2,5-dione
SMILESC#CCCN1C(=O)CCC1=O
InChIInChI=1S/C8H9NO2/c1-2-3-6-9-7(10)4-5-8(9)11/h1H,3-6H2
InChIKeyZVKVRXMDTPYHHX-UHFFFAOYSA-N
XLogP0.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.16
H-Bond Donors ≤ 50
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 1-but-3-ynylpyrrolidine-2,5-dione?
The IUPAC name of 1-but-3-ynylpyrrolidine-2,5-dione (CID 11298061) is 1-but-3-ynylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-but-3-ynylpyrrolidine-2,5-dione?
The canonical SMILES for 1-but-3-ynylpyrrolidine-2,5-dione is C#CCCN1C(=O)CCC1=O.
What is the InChIKey of 1-but-3-ynylpyrrolidine-2,5-dione?
The InChIKey is ZVKVRXMDTPYHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-2-3-6-9-7(10)4-5-8(9)11/h1H,3-6H2.
What are the key properties of 1-but-3-ynylpyrrolidine-2,5-dione?
1-but-3-ynylpyrrolidine-2,5-dione has a molecular weight of 151.17 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynylpyrrolidine-2,5-dione is sourced from PubChem (CID 11298061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).