but-2-enedioic acid;pyrrole-2,5-dione

C8H7NO6 — CID 66958416

IUPACbut-2-enedioic acid;pyrrole-2,5-dione
SMILESO=C(O)C=CC(=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)
InChIKeyOFFVKAGIFGGXQB-UHFFFAOYSA-N
MW213.15 g/mol
LogP-1.09
Rot. Bonds2

About but-2-enedioic acid;pyrrole-2,5-dione

but-2-enedioic acid;pyrrole-2,5-dione (PubChem CID 66958416) has the molecular formula C8H7NO6 and a molecular weight of 213.15 g/mol. Its IUPAC name is but-2-enedioic acid;pyrrole-2,5-dione.

Molecular Properties

Compound Namebut-2-enedioic acid;pyrrole-2,5-dione
PubChem CID66958416
Molecular FormulaC8H7NO6
Molecular Weight213.15 g/mol
Exact Mass213.03
IUPAC Namebut-2-enedioic acid;pyrrole-2,5-dione
SMILESO=C(O)C=CC(=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)
InChIKeyOFFVKAGIFGGXQB-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;pyrrole-2,5-dione?
The IUPAC name of but-2-enedioic acid;pyrrole-2,5-dione (CID 66958416) is but-2-enedioic acid;pyrrole-2,5-dione.
What is the SMILES notation for but-2-enedioic acid;pyrrole-2,5-dione?
The canonical SMILES for but-2-enedioic acid;pyrrole-2,5-dione is O=C(O)C=CC(=O)O.O=C1C=CC(=O)N1.
What is the InChIKey of but-2-enedioic acid;pyrrole-2,5-dione?
The InChIKey is OFFVKAGIFGGXQB-UHFFFAOYSA-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).
What are the key properties of but-2-enedioic acid;pyrrole-2,5-dione?
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 but-2-enedioic acid;pyrrole-2,5-dione is sourced from PubChem (CID 66958416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).