1-benzylidene-5,5-dimethylpyrazolidin-1-ium-3-one

C12H15N2O+ — CID 72750738

IUPAC1-benzylidene-5,5-dimethylpyrazolidin-1-ium-3-one
SMILESCC1(C)CC(=O)N[N+]1=Cc1ccccc1
InChIInChI=1S/C12H14N2O/c1-12(2)8-11(15)13-14(12)9-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/p+1
InChIKeyMWGXVOKCYXOTRU-UHFFFAOYSA-O
MW203.27 g/mol
LogP1.33
Rot. Bonds1

About 1-benzylidene-5,5-dimethylpyrazolidin-1-ium-3-one

1-benzylidene-5,5-dimethylpyrazolidin-1-ium-3-one (PubChem CID 72750738) has the molecular formula C12H15N2O+ and a molecular weight of 203.27 g/mol. Its IUPAC name is 1-benzylidene-5,5-dimethylpyrazolidin-1-ium-3-one.

Molecular Properties

Compound Name1-benzylidene-5,5-dimethylpyrazolidin-1-ium-3-one
PubChem CID72750738
Molecular FormulaC12H15N2O+
Molecular Weight203.27 g/mol
Exact Mass203.12
IUPAC Name1-benzylidene-5,5-dimethylpyrazolidin-1-ium-3-one
SMILESCC1(C)CC(=O)N[N+]1=Cc1ccccc1
InChIInChI=1S/C12H14N2O/c1-12(2)8-11(15)13-14(12)9-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/p+1
InChIKeyMWGXVOKCYXOTRU-UHFFFAOYSA-O
XLogP1.33
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzylidene-5,5-dimethylpyrazolidin-1-ium-3-one?
The IUPAC name of 1-benzylidene-5,5-dimethylpyrazolidin-1-ium-3-one (CID 72750738) is 1-benzylidene-5,5-dimethylpyrazolidin-1-ium-3-one.
What is the SMILES notation for 1-benzylidene-5,5-dimethylpyrazolidin-1-ium-3-one?
The canonical SMILES for 1-benzylidene-5,5-dimethylpyrazolidin-1-ium-3-one is CC1(C)CC(=O)N[N+]1=Cc1ccccc1.
What is the InChIKey of 1-benzylidene-5,5-dimethylpyrazolidin-1-ium-3-one?
The InChIKey is MWGXVOKCYXOTRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N2O/c1-12(2)8-11(15)13-14(12)9-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/p+1.
What are the key properties of 1-benzylidene-5,5-dimethylpyrazolidin-1-ium-3-one?
1-benzylidene-5,5-dimethylpyrazolidin-1-ium-3-one has a molecular weight of 203.27 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylidene-5,5-dimethylpyrazolidin-1-ium-3-one is sourced from PubChem (CID 72750738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).