3-ethenylpyrrole-2,5-dione

C6H5NO2 — CID 18329249

IUPAC3-ethenylpyrrole-2,5-dione
SMILESC=CC1=CC(=O)NC1=O
InChIInChI=1S/C6H5NO2/c1-2-4-3-5(8)7-6(4)9/h2-3H,1H2,(H,7,8,9)
InChIKeyBIZYEXNGCULMQU-UHFFFAOYSA-N
MW123.11 g/mol
LogP-0.24
Rot. Bonds1

About 3-ethenylpyrrole-2,5-dione

3-ethenylpyrrole-2,5-dione (PubChem CID 18329249) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is 3-ethenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-ethenylpyrrole-2,5-dione
PubChem CID18329249
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Name3-ethenylpyrrole-2,5-dione
SMILESC=CC1=CC(=O)NC1=O
InChIInChI=1S/C6H5NO2/c1-2-4-3-5(8)7-6(4)9/h2-3H,1H2,(H,7,8,9)
InChIKeyBIZYEXNGCULMQU-UHFFFAOYSA-N
XLogP-0.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenylpyrrole-2,5-dione?
The IUPAC name of 3-ethenylpyrrole-2,5-dione (CID 18329249) is 3-ethenylpyrrole-2,5-dione.
What is the SMILES notation for 3-ethenylpyrrole-2,5-dione?
The canonical SMILES for 3-ethenylpyrrole-2,5-dione is C=CC1=CC(=O)NC1=O.
What is the InChIKey of 3-ethenylpyrrole-2,5-dione?
The InChIKey is BIZYEXNGCULMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2/c1-2-4-3-5(8)7-6(4)9/h2-3H,1H2,(H,7,8,9).
What are the key properties of 3-ethenylpyrrole-2,5-dione?
3-ethenylpyrrole-2,5-dione has a molecular weight of 123.11 g/mol, XLogP of -0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylpyrrole-2,5-dione is sourced from PubChem (CID 18329249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).