(4-acetyl-1,2-oxazol-5-yl)-trimethylazanium

C8H13N2O2+ — CID 123689319

IUPAC(4-acetyl-1,2-oxazol-5-yl)-trimethylazanium
SMILESCC(=O)c1cnoc1[N+](C)(C)C
InChIInChI=1S/C8H13N2O2/c1-6(11)7-5-9-12-8(7)10(2,3)4/h5H,1-4H3/q+1
InChIKeyCZKMFBFQTDMLHN-UHFFFAOYSA-N
MW169.20 g/mol
LogP1.07
Rot. Bonds2

About (4-acetyl-1,2-oxazol-5-yl)-trimethylazanium

(4-acetyl-1,2-oxazol-5-yl)-trimethylazanium (PubChem CID 123689319) has the molecular formula C8H13N2O2+ and a molecular weight of 169.20 g/mol. Its IUPAC name is (4-acetyl-1,2-oxazol-5-yl)-trimethylazanium.

Molecular Properties

Compound Name(4-acetyl-1,2-oxazol-5-yl)-trimethylazanium
PubChem CID123689319
Molecular FormulaC8H13N2O2+
Molecular Weight169.20 g/mol
Exact Mass169.10
IUPAC Name(4-acetyl-1,2-oxazol-5-yl)-trimethylazanium
SMILESCC(=O)c1cnoc1[N+](C)(C)C
InChIInChI=1S/C8H13N2O2/c1-6(11)7-5-9-12-8(7)10(2,3)4/h5H,1-4H3/q+1
InChIKeyCZKMFBFQTDMLHN-UHFFFAOYSA-N
XLogP1.07
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-acetyl-1,2-oxazol-5-yl)-trimethylazanium?
The IUPAC name of (4-acetyl-1,2-oxazol-5-yl)-trimethylazanium (CID 123689319) is (4-acetyl-1,2-oxazol-5-yl)-trimethylazanium.
What is the SMILES notation for (4-acetyl-1,2-oxazol-5-yl)-trimethylazanium?
The canonical SMILES for (4-acetyl-1,2-oxazol-5-yl)-trimethylazanium is CC(=O)c1cnoc1[N+](C)(C)C.
What is the InChIKey of (4-acetyl-1,2-oxazol-5-yl)-trimethylazanium?
The InChIKey is CZKMFBFQTDMLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2O2/c1-6(11)7-5-9-12-8(7)10(2,3)4/h5H,1-4H3/q+1.
What are the key properties of (4-acetyl-1,2-oxazol-5-yl)-trimethylazanium?
(4-acetyl-1,2-oxazol-5-yl)-trimethylazanium has a molecular weight of 169.20 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-1,2-oxazol-5-yl)-trimethylazanium is sourced from PubChem (CID 123689319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).