3-(2-oxoethenyl)pyrrole-2,5-dione

C6H3NO3 — CID 176543121

IUPAC3-(2-oxoethenyl)pyrrole-2,5-dione
SMILESO=C=CC1=CC(=O)NC1=O
InChIInChI=1S/C6H3NO3/c8-2-1-4-3-5(9)7-6(4)10/h1,3H,(H,7,9,10)
InChIKeyNTDXXMOAWNNVAN-UHFFFAOYSA-N
MW137.09 g/mol
LogP-1.04
Rot. Bonds1

About 3-(2-oxoethenyl)pyrrole-2,5-dione

3-(2-oxoethenyl)pyrrole-2,5-dione (PubChem CID 176543121) has the molecular formula C6H3NO3 and a molecular weight of 137.09 g/mol. Its IUPAC name is 3-(2-oxoethenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-oxoethenyl)pyrrole-2,5-dione
PubChem CID176543121
Molecular FormulaC6H3NO3
Molecular Weight137.09 g/mol
Exact Mass137.01
IUPAC Name3-(2-oxoethenyl)pyrrole-2,5-dione
SMILESO=C=CC1=CC(=O)NC1=O
InChIInChI=1S/C6H3NO3/c8-2-1-4-3-5(9)7-6(4)10/h1,3H,(H,7,9,10)
InChIKeyNTDXXMOAWNNVAN-UHFFFAOYSA-N
XLogP-1.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.09
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxoethenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2-oxoethenyl)pyrrole-2,5-dione (CID 176543121) is 3-(2-oxoethenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-oxoethenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-oxoethenyl)pyrrole-2,5-dione is O=C=CC1=CC(=O)NC1=O.
What is the InChIKey of 3-(2-oxoethenyl)pyrrole-2,5-dione?
The InChIKey is NTDXXMOAWNNVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3NO3/c8-2-1-4-3-5(9)7-6(4)10/h1,3H,(H,7,9,10).
What are the key properties of 3-(2-oxoethenyl)pyrrole-2,5-dione?
3-(2-oxoethenyl)pyrrole-2,5-dione has a molecular weight of 137.09 g/mol, XLogP of -1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxoethenyl)pyrrole-2,5-dione is sourced from PubChem (CID 176543121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).