5,5-dimethyl-1-prop-2-enylpyrazolidin-3-one

C8H14N2O — CID 14812552

IUPAC5,5-dimethyl-1-prop-2-enylpyrazolidin-3-one
SMILESC=CCN1NC(=O)CC1(C)C
InChIInChI=1S/C8H14N2O/c1-4-5-10-8(2,3)6-7(11)9-10/h4H,1,5-6H2,2-3H3,(H,9,11)
InChIKeyAVVAAVLMDVFMEZ-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.69
Rot. Bonds2

About 5,5-dimethyl-1-prop-2-enylpyrazolidin-3-one

5,5-dimethyl-1-prop-2-enylpyrazolidin-3-one (PubChem CID 14812552) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 5,5-dimethyl-1-prop-2-enylpyrazolidin-3-one.

Molecular Properties

Compound Name5,5-dimethyl-1-prop-2-enylpyrazolidin-3-one
PubChem CID14812552
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name5,5-dimethyl-1-prop-2-enylpyrazolidin-3-one
SMILESC=CCN1NC(=O)CC1(C)C
InChIInChI=1S/C8H14N2O/c1-4-5-10-8(2,3)6-7(11)9-10/h4H,1,5-6H2,2-3H3,(H,9,11)
InChIKeyAVVAAVLMDVFMEZ-UHFFFAOYSA-N
XLogP0.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-prop-2-enylpyrazolidin-3-one?
The IUPAC name of 5,5-dimethyl-1-prop-2-enylpyrazolidin-3-one (CID 14812552) is 5,5-dimethyl-1-prop-2-enylpyrazolidin-3-one.
What is the SMILES notation for 5,5-dimethyl-1-prop-2-enylpyrazolidin-3-one?
The canonical SMILES for 5,5-dimethyl-1-prop-2-enylpyrazolidin-3-one is C=CCN1NC(=O)CC1(C)C.
What is the InChIKey of 5,5-dimethyl-1-prop-2-enylpyrazolidin-3-one?
The InChIKey is AVVAAVLMDVFMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-4-5-10-8(2,3)6-7(11)9-10/h4H,1,5-6H2,2-3H3,(H,9,11).
What are the key properties of 5,5-dimethyl-1-prop-2-enylpyrazolidin-3-one?
5,5-dimethyl-1-prop-2-enylpyrazolidin-3-one has a molecular weight of 154.21 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-prop-2-enylpyrazolidin-3-one is sourced from PubChem (CID 14812552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).