1-ethynylpyrrole-2,5-dione

C6H3NO2 — CID 57020359

IUPAC1-ethynylpyrrole-2,5-dione
SMILESC#CN1C(=O)C=CC1=O
InChIInChI=1S/C6H3NO2/c1-2-7-5(8)3-4-6(7)9/h1,3-4H
InChIKeyTYVZDEBMEGWGHV-UHFFFAOYSA-N
MW121.09 g/mol
LogP-0.50
Rot. Bonds

About 1-ethynylpyrrole-2,5-dione

1-ethynylpyrrole-2,5-dione (PubChem CID 57020359) has the molecular formula C6H3NO2 and a molecular weight of 121.09 g/mol. Its IUPAC name is 1-ethynylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-ethynylpyrrole-2,5-dione
PubChem CID57020359
Molecular FormulaC6H3NO2
Molecular Weight121.09 g/mol
Exact Mass121.02
IUPAC Name1-ethynylpyrrole-2,5-dione
SMILESC#CN1C(=O)C=CC1=O
InChIInChI=1S/C6H3NO2/c1-2-7-5(8)3-4-6(7)9/h1,3-4H
InChIKeyTYVZDEBMEGWGHV-UHFFFAOYSA-N
XLogP-0.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.09
LogP ≤ 5-0.50
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-ethynylpyrrole-2,5-dione?
The IUPAC name of 1-ethynylpyrrole-2,5-dione (CID 57020359) is 1-ethynylpyrrole-2,5-dione.
What is the SMILES notation for 1-ethynylpyrrole-2,5-dione?
The canonical SMILES for 1-ethynylpyrrole-2,5-dione is C#CN1C(=O)C=CC1=O.
What is the InChIKey of 1-ethynylpyrrole-2,5-dione?
The InChIKey is TYVZDEBMEGWGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3NO2/c1-2-7-5(8)3-4-6(7)9/h1,3-4H.
What are the key properties of 1-ethynylpyrrole-2,5-dione?
1-ethynylpyrrole-2,5-dione has a molecular weight of 121.09 g/mol, XLogP of -0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylpyrrole-2,5-dione is sourced from PubChem (CID 57020359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).