3-(2-bromoethynyl)-3-ethylazetidine;hydrochloride

C7H11BrClN — CID 126651510

IUPAC3-(2-bromoethynyl)-3-ethylazetidine;hydrochloride
SMILESCCC1(C#CBr)CNC1.Cl
InChIInChI=1S/C7H10BrN.ClH/c1-2-7(3-4-8)5-9-6-7;/h9H,2,5-6H2,1H3;1H
InChIKeyANRXFADEKXZIHM-UHFFFAOYSA-N
MW224.53 g/mol
LogP1.76
Rot. Bonds1

About 3-(2-bromoethynyl)-3-ethylazetidine;hydrochloride

3-(2-bromoethynyl)-3-ethylazetidine;hydrochloride (PubChem CID 126651510) has the molecular formula C7H11BrClN and a molecular weight of 224.53 g/mol. Its IUPAC name is 3-(2-bromoethynyl)-3-ethylazetidine;hydrochloride.

Molecular Properties

Compound Name3-(2-bromoethynyl)-3-ethylazetidine;hydrochloride
PubChem CID126651510
Molecular FormulaC7H11BrClN
Molecular Weight224.53 g/mol
Exact Mass222.98
IUPAC Name3-(2-bromoethynyl)-3-ethylazetidine;hydrochloride
SMILESCCC1(C#CBr)CNC1.Cl
InChIInChI=1S/C7H10BrN.ClH/c1-2-7(3-4-8)5-9-6-7;/h9H,2,5-6H2,1H3;1H
InChIKeyANRXFADEKXZIHM-UHFFFAOYSA-N
XLogP1.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.53
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-diethylazetidine;hydrochloride
CID 119032125
4-ethylpiperidine-4-carbonitrile;hydrochloride
CID 75531112
3-ethyl-3-methoxyazetidine;hydrochloride
CID 66592095
3-(2-bromoethynyl)-3-fluoropyrrolidine;hydrochloride
CID 126651151
[(3S,4R)-4-ethyl-3,4-dimethylpyrrolidin-3-yl]methanol
CID 138468400
3-butyl-3-methylazetidine;ethane
CID 145389820
4,4-diethylpiperidine;hydrochloride
CID 75419509
3-(1,1-difluoro-2-hydroxyethyl)azetidin-3-ol;hydrochloride
CID 155822832
3-(2-ethylbutyl)azetidin-3-ol
CID 82929013
(3R,4S)-3-ethyl-3,4-dimethylpyrrolidine
CID 130186897
3-fluoro-3-(2-methylprop-2-enyl)azetidine
CID 122239981
1-(3-ethylazetidin-3-yl)but-3-en-1-one
CID 165464149

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethynyl)-3-ethylazetidine;hydrochloride?
The IUPAC name of 3-(2-bromoethynyl)-3-ethylazetidine;hydrochloride (CID 126651510) is 3-(2-bromoethynyl)-3-ethylazetidine;hydrochloride.
What is the SMILES notation for 3-(2-bromoethynyl)-3-ethylazetidine;hydrochloride?
The canonical SMILES for 3-(2-bromoethynyl)-3-ethylazetidine;hydrochloride is CCC1(C#CBr)CNC1.Cl.
What is the InChIKey of 3-(2-bromoethynyl)-3-ethylazetidine;hydrochloride?
The InChIKey is ANRXFADEKXZIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN.ClH/c1-2-7(3-4-8)5-9-6-7;/h9H,2,5-6H2,1H3;1H.
What are the key properties of 3-(2-bromoethynyl)-3-ethylazetidine;hydrochloride?
3-(2-bromoethynyl)-3-ethylazetidine;hydrochloride has a molecular weight of 224.53 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethynyl)-3-ethylazetidine;hydrochloride is sourced from PubChem (CID 126651510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).