3,4,5,5-tetramethyl-1,3-oxazol-3-ium-2-one

C7H12NO2+ — CID 21353418

IUPAC3,4,5,5-tetramethyl-1,3-oxazol-3-ium-2-one
SMILESCC1=[N+](C)C(=O)OC1(C)C
InChIInChI=1S/C7H12NO2/c1-5-7(2,3)10-6(9)8(5)4/h1-4H3/q+1
InChIKeyMLVCYGMOAZRRBL-UHFFFAOYSA-N
MW142.18 g/mol
LogP1.02
Rot. Bonds

About 3,4,5,5-tetramethyl-1,3-oxazol-3-ium-2-one

3,4,5,5-tetramethyl-1,3-oxazol-3-ium-2-one (PubChem CID 21353418) has the molecular formula C7H12NO2+ and a molecular weight of 142.18 g/mol. Its IUPAC name is 3,4,5,5-tetramethyl-1,3-oxazol-3-ium-2-one.

Molecular Properties

Compound Name3,4,5,5-tetramethyl-1,3-oxazol-3-ium-2-one
PubChem CID21353418
Molecular FormulaC7H12NO2+
Molecular Weight142.18 g/mol
Exact Mass142.09
IUPAC Name3,4,5,5-tetramethyl-1,3-oxazol-3-ium-2-one
SMILESCC1=[N+](C)C(=O)OC1(C)C
InChIInChI=1S/C7H12NO2/c1-5-7(2,3)10-6(9)8(5)4/h1-4H3/q+1
InChIKeyMLVCYGMOAZRRBL-UHFFFAOYSA-N
XLogP1.02
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,4,5,5-tetramethyl-1,3-oxazol-3-ium-2-one?
The IUPAC name of 3,4,5,5-tetramethyl-1,3-oxazol-3-ium-2-one (CID 21353418) is 3,4,5,5-tetramethyl-1,3-oxazol-3-ium-2-one.
What is the SMILES notation for 3,4,5,5-tetramethyl-1,3-oxazol-3-ium-2-one?
The canonical SMILES for 3,4,5,5-tetramethyl-1,3-oxazol-3-ium-2-one is CC1=[N+](C)C(=O)OC1(C)C.
What is the InChIKey of 3,4,5,5-tetramethyl-1,3-oxazol-3-ium-2-one?
The InChIKey is MLVCYGMOAZRRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NO2/c1-5-7(2,3)10-6(9)8(5)4/h1-4H3/q+1.
What are the key properties of 3,4,5,5-tetramethyl-1,3-oxazol-3-ium-2-one?
3,4,5,5-tetramethyl-1,3-oxazol-3-ium-2-one has a molecular weight of 142.18 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,5-tetramethyl-1,3-oxazol-3-ium-2-one is sourced from PubChem (CID 21353418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).