2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride

C12H17BrClNO2 — CID 110193125

IUPAC2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride
SMILESC[NH+](C)CCOC(=O)C(Br)c1ccccc1.[Cl-]
InChIInChI=1S/C12H16BrNO2.ClH/c1-14(2)8-9-16-12(15)11(13)10-6-4-3-5-7-10;/h3-7,11H,8-9H2,1-2H3;1H
InChIKeyJIAHXHCEQWEHEH-UHFFFAOYSA-N
MW322.63 g/mol
LogP-2.19
Rot. Bonds5

About 2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride

2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride (PubChem CID 110193125) has the molecular formula C12H17BrClNO2 and a molecular weight of 322.63 g/mol. Its IUPAC name is 2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride
PubChem CID110193125
Molecular FormulaC12H17BrClNO2
Molecular Weight322.63 g/mol
Exact Mass321.01
IUPAC Name2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride
SMILESC[NH+](C)CCOC(=O)C(Br)c1ccccc1.[Cl-]
InChIInChI=1S/C12H16BrNO2.ClH/c1-14(2)8-9-16-12(15)11(13)10-6-4-3-5-7-10;/h3-7,11H,8-9H2,1-2H3;1H
InChIKeyJIAHXHCEQWEHEH-UHFFFAOYSA-N
XLogP-2.19
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.63
LogP ≤ 5-2.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-diphenylacetyl)oxyethyl-dimethylazanium
CID 3553500
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895
2-oxopropyl 2-bromo-2-phenylacetate
CID 102432807
2-bromo-2-phenylethaneperoxoic acid
CID 121326341
2-(2-bromobenzoyl)oxyethyl-dimethylazanium chloride
CID 44658058
propan-2-yl (2S)-2-bromo-2-phenylacetate
CID 124636083
2-(2,2-diphenylpropanoyloxy)ethyl-dimethylazanium chloride
CID 44658693
2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate
CID 162508919
2-(2,3-diphenylprop-2-enoyloxy)ethyl-dimethylazanium;hydrochloride
CID 53446850
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239
[(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate
CID 144668976
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride?
The IUPAC name of 2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride (CID 110193125) is 2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride.
What is the SMILES notation for 2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride?
The canonical SMILES for 2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride is C[NH+](C)CCOC(=O)C(Br)c1ccccc1.[Cl-].
What is the InChIKey of 2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride?
The InChIKey is JIAHXHCEQWEHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2.ClH/c1-14(2)8-9-16-12(15)11(13)10-6-4-3-5-7-10;/h3-7,11H,8-9H2,1-2H3;1H.
What are the key properties of 2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride?
2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride has a molecular weight of 322.63 g/mol, XLogP of -2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride is sourced from PubChem (CID 110193125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).