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

C6H10NO2+ — CID 23262891

IUPAC2,5,5-trimethyl-1,3-oxazol-3-ium-4-one
SMILESCC1=[NH+]C(=O)C(C)(C)O1
InChIInChI=1S/C6H9NO2/c1-4-7-5(8)6(2,3)9-4/h1-3H3/p+1
InChIKeyVEHMNUDPUBNUSF-UHFFFAOYSA-O
MW128.15 g/mol
LogP-1.18
Rot. Bonds

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

2,5,5-trimethyl-1,3-oxazol-3-ium-4-one (PubChem CID 23262891) has the molecular formula C6H10NO2+ and a molecular weight of 128.15 g/mol. Its IUPAC name is 2,5,5-trimethyl-1,3-oxazol-3-ium-4-one.

Molecular Properties

Compound Name2,5,5-trimethyl-1,3-oxazol-3-ium-4-one
PubChem CID23262891
Molecular FormulaC6H10NO2+
Molecular Weight128.15 g/mol
Exact Mass128.07
IUPAC Name2,5,5-trimethyl-1,3-oxazol-3-ium-4-one
SMILESCC1=[NH+]C(=O)C(C)(C)O1
InChIInChI=1S/C6H9NO2/c1-4-7-5(8)6(2,3)9-4/h1-3H3/p+1
InChIKeyVEHMNUDPUBNUSF-UHFFFAOYSA-O
XLogP-1.18
TPSA40.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.15
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-1,3-oxazol-3-ium-4-one?
The IUPAC name of 2,5,5-trimethyl-1,3-oxazol-3-ium-4-one (CID 23262891) is 2,5,5-trimethyl-1,3-oxazol-3-ium-4-one.
What is the SMILES notation for 2,5,5-trimethyl-1,3-oxazol-3-ium-4-one?
The canonical SMILES for 2,5,5-trimethyl-1,3-oxazol-3-ium-4-one is CC1=[NH+]C(=O)C(C)(C)O1.
What is the InChIKey of 2,5,5-trimethyl-1,3-oxazol-3-ium-4-one?
The InChIKey is VEHMNUDPUBNUSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H9NO2/c1-4-7-5(8)6(2,3)9-4/h1-3H3/p+1.
What are the key properties of 2,5,5-trimethyl-1,3-oxazol-3-ium-4-one?
2,5,5-trimethyl-1,3-oxazol-3-ium-4-one has a molecular weight of 128.15 g/mol, XLogP of -1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-1,3-oxazol-3-ium-4-one is sourced from PubChem (CID 23262891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).