1-(2-bromoethyl)azetidine-3-carbonitrile

C6H9BrN2 — CID 118627668

IUPAC1-(2-bromoethyl)azetidine-3-carbonitrile
SMILESN#CC1CN(CCBr)C1
InChIInChI=1S/C6H9BrN2/c7-1-2-9-4-6(3-8)5-9/h6H,1-2,4-5H2
InChIKeyHIDWQDROUYAKCJ-UHFFFAOYSA-N
MW189.06 g/mol
LogP0.84
Rot. Bonds2

About 1-(2-bromoethyl)azetidine-3-carbonitrile

1-(2-bromoethyl)azetidine-3-carbonitrile (PubChem CID 118627668) has the molecular formula C6H9BrN2 and a molecular weight of 189.06 g/mol. Its IUPAC name is 1-(2-bromoethyl)azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-(2-bromoethyl)azetidine-3-carbonitrile
PubChem CID118627668
Molecular FormulaC6H9BrN2
Molecular Weight189.06 g/mol
Exact Mass187.99
IUPAC Name1-(2-bromoethyl)azetidine-3-carbonitrile
SMILESN#CC1CN(CCBr)C1
InChIInChI=1S/C6H9BrN2/c7-1-2-9-4-6(3-8)5-9/h6H,1-2,4-5H2
InChIKeyHIDWQDROUYAKCJ-UHFFFAOYSA-N
XLogP0.84
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.06
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine
CID 57053898
4-[1-(2-bromoethyl)azetidin-3-yl]morpholine
CID 139323330
1-benzylazetidine-3-carbonitrile
CID 19814762
ethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile
CID 171515513
1-(cyanomethyl)-1,3-diazinane-5-carbonitrile
CID 163917251
ethane;1-ethylpiperidine-4-carbonitrile
CID 178029721
3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile
CID 154661669
2-(2-bromoethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151080
(3S,5R)-1-ethyl-5-hydroxypiperidine-3-carbonitrile
CID 167308554
2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 131000722
1-nitrosoazetidine-3-carbonitrile
CID 175679029
1-(4-methylpentyl)piperidine-3-carbonitrile
CID 83156656

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)azetidine-3-carbonitrile?
The IUPAC name of 1-(2-bromoethyl)azetidine-3-carbonitrile (CID 118627668) is 1-(2-bromoethyl)azetidine-3-carbonitrile.
What is the SMILES notation for 1-(2-bromoethyl)azetidine-3-carbonitrile?
The canonical SMILES for 1-(2-bromoethyl)azetidine-3-carbonitrile is N#CC1CN(CCBr)C1.
What is the InChIKey of 1-(2-bromoethyl)azetidine-3-carbonitrile?
The InChIKey is HIDWQDROUYAKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2/c7-1-2-9-4-6(3-8)5-9/h6H,1-2,4-5H2.
What are the key properties of 1-(2-bromoethyl)azetidine-3-carbonitrile?
1-(2-bromoethyl)azetidine-3-carbonitrile has a molecular weight of 189.06 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)azetidine-3-carbonitrile is sourced from PubChem (CID 118627668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).