(4E)-4-(hydroxymethylidene)pyrrolidine-2,3-dione

C5H5NO3 — CID 59948706

IUPAC(4E)-4-(hydroxymethylidene)pyrrolidine-2,3-dione
SMILESO=C1NC/C(=C\O)C1=O
InChIInChI=1S/C5H5NO3/c7-2-3-1-6-5(9)4(3)8/h2,7H,1H2,(H,6,9)/b3-2+
InChIKeyNGPBVQFZFQMTFG-NSCUHMNNSA-N
MW127.10 g/mol
LogP-0.87
Rot. Bonds

About (4E)-4-(hydroxymethylidene)pyrrolidine-2,3-dione

(4E)-4-(hydroxymethylidene)pyrrolidine-2,3-dione (PubChem CID 59948706) has the molecular formula C5H5NO3 and a molecular weight of 127.10 g/mol. Its IUPAC name is (4E)-4-(hydroxymethylidene)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-(hydroxymethylidene)pyrrolidine-2,3-dione
PubChem CID59948706
Molecular FormulaC5H5NO3
Molecular Weight127.10 g/mol
Exact Mass127.03
IUPAC Name(4E)-4-(hydroxymethylidene)pyrrolidine-2,3-dione
SMILESO=C1NC/C(=C\O)C1=O
InChIInChI=1S/C5H5NO3/c7-2-3-1-6-5(9)4(3)8/h2,7H,1H2,(H,6,9)/b3-2+
InChIKeyNGPBVQFZFQMTFG-NSCUHMNNSA-N
XLogP-0.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(hydroxymethylidene)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-(hydroxymethylidene)pyrrolidine-2,3-dione (CID 59948706) is (4E)-4-(hydroxymethylidene)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-(hydroxymethylidene)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-(hydroxymethylidene)pyrrolidine-2,3-dione is O=C1NC/C(=C\O)C1=O.
What is the InChIKey of (4E)-4-(hydroxymethylidene)pyrrolidine-2,3-dione?
The InChIKey is NGPBVQFZFQMTFG-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H5NO3/c7-2-3-1-6-5(9)4(3)8/h2,7H,1H2,(H,6,9)/b3-2+.
What are the key properties of (4E)-4-(hydroxymethylidene)pyrrolidine-2,3-dione?
(4E)-4-(hydroxymethylidene)pyrrolidine-2,3-dione has a molecular weight of 127.10 g/mol, XLogP of -0.87, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(hydroxymethylidene)pyrrolidine-2,3-dione is sourced from PubChem (CID 59948706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).