(3Z)-1-ethyl-3-(hydroxymethylidene)pyrrolidine-2,4-dione

C7H9NO3 — CID 138538784

IUPAC(3Z)-1-ethyl-3-(hydroxymethylidene)pyrrolidine-2,4-dione
SMILESCCN1CC(=O)/C(=C/O)C1=O
InChIInChI=1S/C7H9NO3/c1-2-8-3-6(10)5(4-9)7(8)11/h4,9H,2-3H2,1H3/b5-4-
InChIKeyZPVFJXKHWXGPDQ-PLNGDYQASA-N
MW155.15 g/mol
LogP-0.14
Rot. Bonds1

About (3Z)-1-ethyl-3-(hydroxymethylidene)pyrrolidine-2,4-dione

(3Z)-1-ethyl-3-(hydroxymethylidene)pyrrolidine-2,4-dione (PubChem CID 138538784) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is (3Z)-1-ethyl-3-(hydroxymethylidene)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3Z)-1-ethyl-3-(hydroxymethylidene)pyrrolidine-2,4-dione
PubChem CID138538784
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name(3Z)-1-ethyl-3-(hydroxymethylidene)pyrrolidine-2,4-dione
SMILESCCN1CC(=O)/C(=C/O)C1=O
InChIInChI=1S/C7H9NO3/c1-2-8-3-6(10)5(4-9)7(8)11/h4,9H,2-3H2,1H3/b5-4-
InChIKeyZPVFJXKHWXGPDQ-PLNGDYQASA-N
XLogP-0.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-ethyl-3-(hydroxymethylidene)pyrrolidine-2,4-dione?
The IUPAC name of (3Z)-1-ethyl-3-(hydroxymethylidene)pyrrolidine-2,4-dione (CID 138538784) is (3Z)-1-ethyl-3-(hydroxymethylidene)pyrrolidine-2,4-dione.
What is the SMILES notation for (3Z)-1-ethyl-3-(hydroxymethylidene)pyrrolidine-2,4-dione?
The canonical SMILES for (3Z)-1-ethyl-3-(hydroxymethylidene)pyrrolidine-2,4-dione is CCN1CC(=O)/C(=C/O)C1=O.
What is the InChIKey of (3Z)-1-ethyl-3-(hydroxymethylidene)pyrrolidine-2,4-dione?
The InChIKey is ZPVFJXKHWXGPDQ-PLNGDYQASA-N. The full InChI is InChI=1S/C7H9NO3/c1-2-8-3-6(10)5(4-9)7(8)11/h4,9H,2-3H2,1H3/b5-4-.
What are the key properties of (3Z)-1-ethyl-3-(hydroxymethylidene)pyrrolidine-2,4-dione?
(3Z)-1-ethyl-3-(hydroxymethylidene)pyrrolidine-2,4-dione has a molecular weight of 155.15 g/mol, XLogP of -0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-ethyl-3-(hydroxymethylidene)pyrrolidine-2,4-dione is sourced from PubChem (CID 138538784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).