(3E)-3-(hydroxymethylidene)-1-propan-2-ylpyrrolidine-2,4-dione

C8H11NO3 — CID 130230906

IUPAC(3E)-3-(hydroxymethylidene)-1-propan-2-ylpyrrolidine-2,4-dione
SMILESCC(C)N1CC(=O)/C(=C\O)C1=O
InChIInChI=1S/C8H11NO3/c1-5(2)9-3-7(11)6(4-10)8(9)12/h4-5,10H,3H2,1-2H3/b6-4+
InChIKeyIKJDQPAGWUVDDE-GQCTYLIASA-N
MW169.18 g/mol
LogP0.25
Rot. Bonds1

About (3E)-3-(hydroxymethylidene)-1-propan-2-ylpyrrolidine-2,4-dione

(3E)-3-(hydroxymethylidene)-1-propan-2-ylpyrrolidine-2,4-dione (PubChem CID 130230906) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (3E)-3-(hydroxymethylidene)-1-propan-2-ylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3E)-3-(hydroxymethylidene)-1-propan-2-ylpyrrolidine-2,4-dione
PubChem CID130230906
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(3E)-3-(hydroxymethylidene)-1-propan-2-ylpyrrolidine-2,4-dione
SMILESCC(C)N1CC(=O)/C(=C\O)C1=O
InChIInChI=1S/C8H11NO3/c1-5(2)9-3-7(11)6(4-10)8(9)12/h4-5,10H,3H2,1-2H3/b6-4+
InChIKeyIKJDQPAGWUVDDE-GQCTYLIASA-N
XLogP0.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.25
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 (3E)-3-(hydroxymethylidene)-1-propan-2-ylpyrrolidine-2,4-dione?
The IUPAC name of (3E)-3-(hydroxymethylidene)-1-propan-2-ylpyrrolidine-2,4-dione (CID 130230906) is (3E)-3-(hydroxymethylidene)-1-propan-2-ylpyrrolidine-2,4-dione.
What is the SMILES notation for (3E)-3-(hydroxymethylidene)-1-propan-2-ylpyrrolidine-2,4-dione?
The canonical SMILES for (3E)-3-(hydroxymethylidene)-1-propan-2-ylpyrrolidine-2,4-dione is CC(C)N1CC(=O)/C(=C\O)C1=O.
What is the InChIKey of (3E)-3-(hydroxymethylidene)-1-propan-2-ylpyrrolidine-2,4-dione?
The InChIKey is IKJDQPAGWUVDDE-GQCTYLIASA-N. The full InChI is InChI=1S/C8H11NO3/c1-5(2)9-3-7(11)6(4-10)8(9)12/h4-5,10H,3H2,1-2H3/b6-4+.
What are the key properties of (3E)-3-(hydroxymethylidene)-1-propan-2-ylpyrrolidine-2,4-dione?
(3E)-3-(hydroxymethylidene)-1-propan-2-ylpyrrolidine-2,4-dione has a molecular weight of 169.18 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(hydroxymethylidene)-1-propan-2-ylpyrrolidine-2,4-dione is sourced from PubChem (CID 130230906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).