1-(3,3,6,6-tetramethylcyclohexa-1,4-dien-1-yl)pyrazolidin-3-one

C13H20N2O — CID 67677125

IUPAC1-(3,3,6,6-tetramethylcyclohexa-1,4-dien-1-yl)pyrazolidin-3-one
SMILESCC1(C)C=CC(C)(C)C(N2CCC(=O)N2)=C1
InChIInChI=1S/C13H20N2O/c1-12(2)6-7-13(3,4)10(9-12)15-8-5-11(16)14-15/h6-7,9H,5,8H2,1-4H3,(H,14,16)
InChIKeyVIKLNNFNQMGDQG-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.23
Rot. Bonds1

About 1-(3,3,6,6-tetramethylcyclohexa-1,4-dien-1-yl)pyrazolidin-3-one

1-(3,3,6,6-tetramethylcyclohexa-1,4-dien-1-yl)pyrazolidin-3-one (PubChem CID 67677125) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-(3,3,6,6-tetramethylcyclohexa-1,4-dien-1-yl)pyrazolidin-3-one.

Molecular Properties

Compound Name1-(3,3,6,6-tetramethylcyclohexa-1,4-dien-1-yl)pyrazolidin-3-one
PubChem CID67677125
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-(3,3,6,6-tetramethylcyclohexa-1,4-dien-1-yl)pyrazolidin-3-one
SMILESCC1(C)C=CC(C)(C)C(N2CCC(=O)N2)=C1
InChIInChI=1S/C13H20N2O/c1-12(2)6-7-13(3,4)10(9-12)15-8-5-11(16)14-15/h6-7,9H,5,8H2,1-4H3,(H,14,16)
InChIKeyVIKLNNFNQMGDQG-UHFFFAOYSA-N
XLogP2.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.23
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 1-(3,3,6,6-tetramethylcyclohexa-1,4-dien-1-yl)pyrazolidin-3-one?
The IUPAC name of 1-(3,3,6,6-tetramethylcyclohexa-1,4-dien-1-yl)pyrazolidin-3-one (CID 67677125) is 1-(3,3,6,6-tetramethylcyclohexa-1,4-dien-1-yl)pyrazolidin-3-one.
What is the SMILES notation for 1-(3,3,6,6-tetramethylcyclohexa-1,4-dien-1-yl)pyrazolidin-3-one?
The canonical SMILES for 1-(3,3,6,6-tetramethylcyclohexa-1,4-dien-1-yl)pyrazolidin-3-one is CC1(C)C=CC(C)(C)C(N2CCC(=O)N2)=C1.
What is the InChIKey of 1-(3,3,6,6-tetramethylcyclohexa-1,4-dien-1-yl)pyrazolidin-3-one?
The InChIKey is VIKLNNFNQMGDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-12(2)6-7-13(3,4)10(9-12)15-8-5-11(16)14-15/h6-7,9H,5,8H2,1-4H3,(H,14,16).
What are the key properties of 1-(3,3,6,6-tetramethylcyclohexa-1,4-dien-1-yl)pyrazolidin-3-one?
1-(3,3,6,6-tetramethylcyclohexa-1,4-dien-1-yl)pyrazolidin-3-one has a molecular weight of 220.32 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,6,6-tetramethylcyclohexa-1,4-dien-1-yl)pyrazolidin-3-one is sourced from PubChem (CID 67677125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).