trimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium bromide

C8H16BrNO2 — CID 45046162

IUPACtrimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium bromide
SMILESC=CCOC(=O)C[N+](C)(C)C.[Br-]
InChIInChI=1S/C8H16NO2.BrH/c1-5-6-11-8(10)7-9(2,3)4;/h5H,1,6-7H2,2-4H3;1H/q+1;/p-1
InChIKeyKKZIQVWMIWESNQ-UHFFFAOYSA-M
MW238.12 g/mol
LogP-2.57
Rot. Bonds4

About trimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium bromide

trimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium bromide (PubChem CID 45046162) has the molecular formula C8H16BrNO2 and a molecular weight of 238.12 g/mol. Its IUPAC name is trimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium bromide.

Molecular Properties

Compound Nametrimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium bromide
PubChem CID45046162
Molecular FormulaC8H16BrNO2
Molecular Weight238.12 g/mol
Exact Mass237.04
IUPAC Nametrimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium bromide
SMILESC=CCOC(=O)C[N+](C)(C)C.[Br-]
InChIInChI=1S/C8H16NO2.BrH/c1-5-6-11-8(10)7-9(2,3)4;/h5H,1,6-7H2,2-4H3;1H/q+1;/p-1
InChIKeyKKZIQVWMIWESNQ-UHFFFAOYSA-M
XLogP-2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 5-2.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium bromide?
The IUPAC name of trimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium bromide (CID 45046162) is trimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium bromide.
What is the SMILES notation for trimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium bromide?
The canonical SMILES for trimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium bromide is C=CCOC(=O)C[N+](C)(C)C.[Br-].
What is the InChIKey of trimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium bromide?
The InChIKey is KKZIQVWMIWESNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO2.BrH/c1-5-6-11-8(10)7-9(2,3)4;/h5H,1,6-7H2,2-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium bromide?
trimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium bromide has a molecular weight of 238.12 g/mol, XLogP of -2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium bromide is sourced from PubChem (CID 45046162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).