2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one

C7H12BrNO2 — CID 107216545

IUPAC2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CC(O)C1
InChIInChI=1S/C7H12BrNO2/c1-2-6(8)7(11)9-3-5(10)4-9/h5-6,10H,2-4H2,1H3
InChIKeyOGVFLSCXHQOCAC-UHFFFAOYSA-N
MW222.08 g/mol
LogP0.36
Rot. Bonds2

About 2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one

2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one (PubChem CID 107216545) has the molecular formula C7H12BrNO2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one
PubChem CID107216545
Molecular FormulaC7H12BrNO2
Molecular Weight222.08 g/mol
Exact Mass221.01
IUPAC Name2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CC(O)C1
InChIInChI=1S/C7H12BrNO2/c1-2-6(8)7(11)9-3-5(10)4-9/h5-6,10H,2-4H2,1H3
InChIKeyOGVFLSCXHQOCAC-UHFFFAOYSA-N
XLogP0.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 50.36
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-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one
CID 107216836
2-bromo-1-(3-hydroxypiperidin-1-yl)butan-1-one
CID 62854840
(2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 129495116
2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 121201266
2-bromo-1-pyrrolidin-1-ylbutan-1-one
CID 25219711
2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one
CID 102956862
1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one
CID 62856622
2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one
CID 102956877
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one
CID 62855966
(2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one
CID 103950797
2-ethyl-1-(3-hydroxyazetidin-1-yl)hexan-1-one
CID 63106212
methyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate
CID 115534261

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one?
The IUPAC name of 2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one (CID 107216545) is 2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one?
The canonical SMILES for 2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one is CCC(Br)C(=O)N1CC(O)C1.
What is the InChIKey of 2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one?
The InChIKey is OGVFLSCXHQOCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO2/c1-2-6(8)7(11)9-3-5(10)4-9/h5-6,10H,2-4H2,1H3.
What are the key properties of 2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one?
2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one has a molecular weight of 222.08 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one is sourced from PubChem (CID 107216545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).