trimethyl(prop-2-enoyloxy)azanium bromide

C6H12BrNO2 — CID 163213351

IUPACtrimethyl(prop-2-enoyloxy)azanium bromide
SMILESC=CC(=O)O[N+](C)(C)C.[Br-]
InChIInChI=1S/C6H12NO2.BrH/c1-5-6(8)9-7(2,3)4;/h5H,1H2,2-4H3;1H/q+1;/p-1
InChIKeyGJEOAETUGOJMTR-UHFFFAOYSA-M
MW210.07 g/mol
LogP-2.66
Rot. Bonds2

About trimethyl(prop-2-enoyloxy)azanium bromide

trimethyl(prop-2-enoyloxy)azanium bromide (PubChem CID 163213351) has the molecular formula C6H12BrNO2 and a molecular weight of 210.07 g/mol. Its IUPAC name is trimethyl(prop-2-enoyloxy)azanium bromide.

Molecular Properties

Compound Nametrimethyl(prop-2-enoyloxy)azanium bromide
PubChem CID163213351
Molecular FormulaC6H12BrNO2
Molecular Weight210.07 g/mol
Exact Mass209.01
IUPAC Nametrimethyl(prop-2-enoyloxy)azanium bromide
SMILESC=CC(=O)O[N+](C)(C)C.[Br-]
InChIInChI=1S/C6H12NO2.BrH/c1-5-6(8)9-7(2,3)4;/h5H,1H2,2-4H3;1H/q+1;/p-1
InChIKeyGJEOAETUGOJMTR-UHFFFAOYSA-M
XLogP-2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 5-2.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl acetate;trimethyl(prop-2-enoyloxy)azanium
CID 174963465
dimethyl-propan-2-yl-prop-2-enoyloxyazanium
CID 88724521
chloromethane;dimethyl-prop-2-enoyloxy-prop-1-enylazanium
CID 174636512
[(E)-3-carboxyprop-2-enoyl]oxy-trimethylazanium
CID 174444479
2-hydroxyethyl-methyl-prop-2-enoyloxy-propylazanium
CID 175241637
acetyl prop-2-enoate;ethene
CID 157340658
ethoxy-methyl-prop-2-enoyloxy-propylazanium chloride
CID 174456645
trimethyl(2-prop-2-enoyloxyethenyl)azanium
CID 171617100
methyl prop-2-enoate;sulfuric acid
CID 174506127
ethyl prop-2-enoate;sulfane
CID 157093783
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
ethyl prop-2-enoate;ethyl(trimethyl)azanium
CID 175893941

Frequently Asked Questions

What is the IUPAC name of trimethyl(prop-2-enoyloxy)azanium bromide?
The IUPAC name of trimethyl(prop-2-enoyloxy)azanium bromide (CID 163213351) is trimethyl(prop-2-enoyloxy)azanium bromide.
What is the SMILES notation for trimethyl(prop-2-enoyloxy)azanium bromide?
The canonical SMILES for trimethyl(prop-2-enoyloxy)azanium bromide is C=CC(=O)O[N+](C)(C)C.[Br-].
What is the InChIKey of trimethyl(prop-2-enoyloxy)azanium bromide?
The InChIKey is GJEOAETUGOJMTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12NO2.BrH/c1-5-6(8)9-7(2,3)4;/h5H,1H2,2-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl(prop-2-enoyloxy)azanium bromide?
trimethyl(prop-2-enoyloxy)azanium bromide has a molecular weight of 210.07 g/mol, XLogP of -2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(prop-2-enoyloxy)azanium bromide is sourced from PubChem (CID 163213351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).