2,2,5,5-tetramethyl-1-oxidopyrrolidin-1-ium-3,4-dione

C8H13NO3 — CID 141137338

IUPAC2,2,5,5-tetramethyl-1-oxidopyrrolidin-1-ium-3,4-dione
SMILESCC1(C)C(=O)C(=O)C(C)(C)[NH+]1[O-]
InChIInChI=1S/C8H13NO3/c1-7(2)5(10)6(11)8(3,4)9(7)12/h9H,1-4H3
InChIKeyVNOGLCPGXTZYAJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.92
Rot. Bonds

About 2,2,5,5-tetramethyl-1-oxidopyrrolidin-1-ium-3,4-dione

2,2,5,5-tetramethyl-1-oxidopyrrolidin-1-ium-3,4-dione (PubChem CID 141137338) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-1-oxidopyrrolidin-1-ium-3,4-dione.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-1-oxidopyrrolidin-1-ium-3,4-dione
PubChem CID141137338
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2,2,5,5-tetramethyl-1-oxidopyrrolidin-1-ium-3,4-dione
SMILESCC1(C)C(=O)C(=O)C(C)(C)[NH+]1[O-]
InChIInChI=1S/C8H13NO3/c1-7(2)5(10)6(11)8(3,4)9(7)12/h9H,1-4H3
InChIKeyVNOGLCPGXTZYAJ-UHFFFAOYSA-N
XLogP-0.92
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,2,5,5-Tetramethylpyrrolidin-3-one
CID 12508987
1-Hydroxy-2,2,5,5-tetramethylpyrrolidin-3-one
CID 15265416
CID 52942966
CID 52942966
1-Methoxy-2,2,5,5-tetramethylpyrrolidine-3,4-dione
CID 146169233
CID 146169311
CID 146169311
1-Methoxy-2,2,5,5-tetramethylpyrrolidin-3-one
CID 146169312
(4Z)-4-hydroxyimino-2,2,5,5-tetramethylpyrrolidin-3-one
CID 18957960
1-(2,2,5,5-Tetramethyl-1-oxidopyrrolidin-1-ium-3-yl)ethanone
CID 23383747
2,2,5,5-Tetramethyl-1-oxidopyrrolidin-1-ium-3-one
CID 44344002
1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3,4-dione
CID 67170396
2,2,5,5-Tetramethylpyrrolidine-3,4-dione
CID 69038766
Hydron;1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-one;chloride
CID 69047581

Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-1-oxidopyrrolidin-1-ium-3,4-dione?
The IUPAC name of 2,2,5,5-tetramethyl-1-oxidopyrrolidin-1-ium-3,4-dione (CID 141137338) is 2,2,5,5-tetramethyl-1-oxidopyrrolidin-1-ium-3,4-dione.
What is the SMILES notation for 2,2,5,5-tetramethyl-1-oxidopyrrolidin-1-ium-3,4-dione?
The canonical SMILES for 2,2,5,5-tetramethyl-1-oxidopyrrolidin-1-ium-3,4-dione is CC1(C)C(=O)C(=O)C(C)(C)[NH+]1[O-].
What is the InChIKey of 2,2,5,5-tetramethyl-1-oxidopyrrolidin-1-ium-3,4-dione?
The InChIKey is VNOGLCPGXTZYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-7(2)5(10)6(11)8(3,4)9(7)12/h9H,1-4H3.
What are the key properties of 2,2,5,5-tetramethyl-1-oxidopyrrolidin-1-ium-3,4-dione?
2,2,5,5-tetramethyl-1-oxidopyrrolidin-1-ium-3,4-dione has a molecular weight of 171.20 g/mol, XLogP of -0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-1-oxidopyrrolidin-1-ium-3,4-dione is sourced from PubChem (CID 141137338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).