(Z)-but-2-enedioic acid;pyrrole-2,5-dione

C8H7NO6 — CID 86727978

IUPAC(Z)-but-2-enedioic acid;pyrrole-2,5-dione
SMILESO=C(O)/C=C\C(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C4H4O4/c6-3-1-2-4(7)5-3;5-3(6)1-2-4(7)8/h1-2H,(H,5,6,7);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOFFVKAGIFGGXQB-BTJKTKAUSA-N
MW213.15 g/mol
LogP-1.09
Rot. Bonds2

About (Z)-but-2-enedioic acid;pyrrole-2,5-dione

(Z)-but-2-enedioic acid;pyrrole-2,5-dione (PubChem CID 86727978) has the molecular formula C8H7NO6 and a molecular weight of 213.15 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;pyrrole-2,5-dione.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;pyrrole-2,5-dione
PubChem CID86727978
Molecular FormulaC8H7NO6
Molecular Weight213.15 g/mol
Exact Mass213.03
IUPAC Name(Z)-but-2-enedioic acid;pyrrole-2,5-dione
SMILESO=C(O)/C=C\C(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C4H4O4/c6-3-1-2-4(7)5-3;5-3(6)1-2-4(7)8/h1-2H,(H,5,6,7);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOFFVKAGIFGGXQB-BTJKTKAUSA-N
XLogP-1.09
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic 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 (Z)-but-2-enedioic acid;pyrrole-2,5-dione?
The IUPAC name of (Z)-but-2-enedioic acid;pyrrole-2,5-dione (CID 86727978) is (Z)-but-2-enedioic acid;pyrrole-2,5-dione.
What is the SMILES notation for (Z)-but-2-enedioic acid;pyrrole-2,5-dione?
The canonical SMILES for (Z)-but-2-enedioic acid;pyrrole-2,5-dione is O=C(O)/C=C\C(=O)O.O=C1C=CC(=O)N1.
What is the InChIKey of (Z)-but-2-enedioic acid;pyrrole-2,5-dione?
The InChIKey is OFFVKAGIFGGXQB-BTJKTKAUSA-N. The full InChI is InChI=1S/C4H3NO2.C4H4O4/c6-3-1-2-4(7)5-3;5-3(6)1-2-4(7)8/h1-2H,(H,5,6,7);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;pyrrole-2,5-dione?
(Z)-but-2-enedioic acid;pyrrole-2,5-dione has a molecular weight of 213.15 g/mol, XLogP of -1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;pyrrole-2,5-dione is sourced from PubChem (CID 86727978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).