prop-2-enoic acid;pyrrole-2,5-dione

C7H7NO4 — CID 66671619

IUPACprop-2-enoic acid;pyrrole-2,5-dione
SMILESC=CC(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C3H4O2/c6-3-1-2-4(7)5-3;1-2-3(4)5/h1-2H,(H,5,6,7);2H,1H2,(H,4,5)
InChIKeyFGTSEJPJBUNITK-UHFFFAOYSA-N
MW169.14 g/mol
LogP-0.54
Rot. Bonds1

About prop-2-enoic acid;pyrrole-2,5-dione

prop-2-enoic acid;pyrrole-2,5-dione (PubChem CID 66671619) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is prop-2-enoic acid;pyrrole-2,5-dione.

Molecular Properties

Compound Nameprop-2-enoic acid;pyrrole-2,5-dione
PubChem CID66671619
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Nameprop-2-enoic acid;pyrrole-2,5-dione
SMILESC=CC(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C3H4O2/c6-3-1-2-4(7)5-3;1-2-3(4)5/h1-2H,(H,5,6,7);2H,1H2,(H,4,5)
InChIKeyFGTSEJPJBUNITK-UHFFFAOYSA-N
XLogP-0.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze prop-2-enoic acid;pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enoic acid;pyrrole-2,5-dione?
The IUPAC name of prop-2-enoic acid;pyrrole-2,5-dione (CID 66671619) is prop-2-enoic acid;pyrrole-2,5-dione.
What is the SMILES notation for prop-2-enoic acid;pyrrole-2,5-dione?
The canonical SMILES for prop-2-enoic acid;pyrrole-2,5-dione is C=CC(=O)O.O=C1C=CC(=O)N1.
What is the InChIKey of prop-2-enoic acid;pyrrole-2,5-dione?
The InChIKey is FGTSEJPJBUNITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.C3H4O2/c6-3-1-2-4(7)5-3;1-2-3(4)5/h1-2H,(H,5,6,7);2H,1H2,(H,4,5).
What are the key properties of prop-2-enoic acid;pyrrole-2,5-dione?
prop-2-enoic acid;pyrrole-2,5-dione has a molecular weight of 169.14 g/mol, XLogP of -0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoic acid;pyrrole-2,5-dione is sourced from PubChem (CID 66671619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).