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

C8H7NO2 — CID 58805075

IUPAC1-but-3-ynylpyrrole-2,5-dione
SMILESC#CCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H7NO2/c1-2-3-6-9-7(10)4-5-8(9)11/h1,4-5H,3,6H2
InChIKeyDWHKRCSVWHPEAR-UHFFFAOYSA-N
MW149.15 g/mol
LogP-0.07
Rot. Bonds2

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

1-but-3-ynylpyrrole-2,5-dione (PubChem CID 58805075) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 1-but-3-ynylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-but-3-ynylpyrrole-2,5-dione
PubChem CID58805075
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name1-but-3-ynylpyrrole-2,5-dione
SMILESC#CCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H7NO2/c1-2-3-6-9-7(10)4-5-8(9)11/h1,4-5H,3,6H2
InChIKeyDWHKRCSVWHPEAR-UHFFFAOYSA-N
XLogP-0.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-0.07
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-ynylpyrrole-2,5-dione?
The IUPAC name of 1-but-3-ynylpyrrole-2,5-dione (CID 58805075) is 1-but-3-ynylpyrrole-2,5-dione.
What is the SMILES notation for 1-but-3-ynylpyrrole-2,5-dione?
The canonical SMILES for 1-but-3-ynylpyrrole-2,5-dione is C#CCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-but-3-ynylpyrrole-2,5-dione?
The InChIKey is DWHKRCSVWHPEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c1-2-3-6-9-7(10)4-5-8(9)11/h1,4-5H,3,6H2.
What are the key properties of 1-but-3-ynylpyrrole-2,5-dione?
1-but-3-ynylpyrrole-2,5-dione has a molecular weight of 149.15 g/mol, XLogP of -0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynylpyrrole-2,5-dione is sourced from PubChem (CID 58805075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).