4-[(E)-but-2-enyl]-1-methyl-4-prop-2-enylpyrazolidine-3,5-dione

C11H16N2O2 — CID 67260413

IUPAC4-[(E)-but-2-enyl]-1-methyl-4-prop-2-enylpyrazolidine-3,5-dione
SMILESC=CCC1(C/C=C/C)C(=O)NN(C)C1=O
InChIInChI=1S/C11H16N2O2/c1-4-6-8-11(7-5-2)9(14)12-13(3)10(11)15/h4-6H,2,7-8H2,1,3H3,(H,12,14)/b6-4+
InChIKeyPZPLTOZPXOUVQF-GQCTYLIASA-N
MW208.26 g/mol
LogP1.02
Rot. Bonds4

About 4-[(E)-but-2-enyl]-1-methyl-4-prop-2-enylpyrazolidine-3,5-dione

4-[(E)-but-2-enyl]-1-methyl-4-prop-2-enylpyrazolidine-3,5-dione (PubChem CID 67260413) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-[(E)-but-2-enyl]-1-methyl-4-prop-2-enylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(E)-but-2-enyl]-1-methyl-4-prop-2-enylpyrazolidine-3,5-dione
PubChem CID67260413
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name4-[(E)-but-2-enyl]-1-methyl-4-prop-2-enylpyrazolidine-3,5-dione
SMILESC=CCC1(C/C=C/C)C(=O)NN(C)C1=O
InChIInChI=1S/C11H16N2O2/c1-4-6-8-11(7-5-2)9(14)12-13(3)10(11)15/h4-6H,2,7-8H2,1,3H3,(H,12,14)/b6-4+
InChIKeyPZPLTOZPXOUVQF-GQCTYLIASA-N
XLogP1.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enyl]-1-methyl-4-prop-2-enylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(E)-but-2-enyl]-1-methyl-4-prop-2-enylpyrazolidine-3,5-dione (CID 67260413) is 4-[(E)-but-2-enyl]-1-methyl-4-prop-2-enylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(E)-but-2-enyl]-1-methyl-4-prop-2-enylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(E)-but-2-enyl]-1-methyl-4-prop-2-enylpyrazolidine-3,5-dione is C=CCC1(C/C=C/C)C(=O)NN(C)C1=O.
What is the InChIKey of 4-[(E)-but-2-enyl]-1-methyl-4-prop-2-enylpyrazolidine-3,5-dione?
The InChIKey is PZPLTOZPXOUVQF-GQCTYLIASA-N. The full InChI is InChI=1S/C11H16N2O2/c1-4-6-8-11(7-5-2)9(14)12-13(3)10(11)15/h4-6H,2,7-8H2,1,3H3,(H,12,14)/b6-4+.
What are the key properties of 4-[(E)-but-2-enyl]-1-methyl-4-prop-2-enylpyrazolidine-3,5-dione?
4-[(E)-but-2-enyl]-1-methyl-4-prop-2-enylpyrazolidine-3,5-dione has a molecular weight of 208.26 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enyl]-1-methyl-4-prop-2-enylpyrazolidine-3,5-dione is sourced from PubChem (CID 67260413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).