1-(2-methylbut-2-enoyl)pyrazolidin-3-one

C8H12N2O2 — CID 90768551

IUPAC1-(2-methylbut-2-enoyl)pyrazolidin-3-one
SMILESCC=C(C)C(=O)N1CCC(=O)N1
InChIInChI=1S/C8H12N2O2/c1-3-6(2)8(12)10-5-4-7(11)9-10/h3H,4-5H2,1-2H3,(H,9,11)
InChIKeyXGMYRMKRKREIQN-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.22
Rot. Bonds1

About 1-(2-methylbut-2-enoyl)pyrazolidin-3-one

1-(2-methylbut-2-enoyl)pyrazolidin-3-one (PubChem CID 90768551) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-(2-methylbut-2-enoyl)pyrazolidin-3-one.

Molecular Properties

Compound Name1-(2-methylbut-2-enoyl)pyrazolidin-3-one
PubChem CID90768551
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-(2-methylbut-2-enoyl)pyrazolidin-3-one
SMILESCC=C(C)C(=O)N1CCC(=O)N1
InChIInChI=1S/C8H12N2O2/c1-3-6(2)8(12)10-5-4-7(11)9-10/h3H,4-5H2,1-2H3,(H,9,11)
InChIKeyXGMYRMKRKREIQN-UHFFFAOYSA-N
XLogP0.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbut-2-enoyl)pyrazolidin-3-one?
The IUPAC name of 1-(2-methylbut-2-enoyl)pyrazolidin-3-one (CID 90768551) is 1-(2-methylbut-2-enoyl)pyrazolidin-3-one.
What is the SMILES notation for 1-(2-methylbut-2-enoyl)pyrazolidin-3-one?
The canonical SMILES for 1-(2-methylbut-2-enoyl)pyrazolidin-3-one is CC=C(C)C(=O)N1CCC(=O)N1.
What is the InChIKey of 1-(2-methylbut-2-enoyl)pyrazolidin-3-one?
The InChIKey is XGMYRMKRKREIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-6(2)8(12)10-5-4-7(11)9-10/h3H,4-5H2,1-2H3,(H,9,11).
What are the key properties of 1-(2-methylbut-2-enoyl)pyrazolidin-3-one?
1-(2-methylbut-2-enoyl)pyrazolidin-3-one has a molecular weight of 168.20 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbut-2-enoyl)pyrazolidin-3-one is sourced from PubChem (CID 90768551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).