2-bromo-1-(2,2,4-trimethylazetidin-1-yl)butan-1-one

C10H18BrNO — CID 142675199

IUPAC2-bromo-1-(2,2,4-trimethylazetidin-1-yl)butan-1-one
SMILESCCC(Br)C(=O)N1C(C)CC1(C)C
InChIInChI=1S/C10H18BrNO/c1-5-8(11)9(13)12-7(2)6-10(12,3)4/h7-8H,5-6H2,1-4H3
InChIKeyZQNSMKLARWUTOJ-UHFFFAOYSA-N
MW248.16 g/mol
LogP2.56
Rot. Bonds2

About 2-bromo-1-(2,2,4-trimethylazetidin-1-yl)butan-1-one

2-bromo-1-(2,2,4-trimethylazetidin-1-yl)butan-1-one (PubChem CID 142675199) has the molecular formula C10H18BrNO and a molecular weight of 248.16 g/mol. Its IUPAC name is 2-bromo-1-(2,2,4-trimethylazetidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2,2,4-trimethylazetidin-1-yl)butan-1-one
PubChem CID142675199
Molecular FormulaC10H18BrNO
Molecular Weight248.16 g/mol
Exact Mass247.06
IUPAC Name2-bromo-1-(2,2,4-trimethylazetidin-1-yl)butan-1-one
SMILESCCC(Br)C(=O)N1C(C)CC1(C)C
InChIInChI=1S/C10H18BrNO/c1-5-8(11)9(13)12-7(2)6-10(12,3)4/h7-8H,5-6H2,1-4H3
InChIKeyZQNSMKLARWUTOJ-UHFFFAOYSA-N
XLogP2.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one
CID 104967100
2-bromo-1-(2,3-dimethylpiperidin-1-yl)butan-1-one
CID 62856002
2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 107216545
2-bromo-1-pyrrolidin-1-ylbutan-1-one
CID 25219711
2-ethyl-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)butan-1-one
CID 110740774
1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one
CID 62856622
1-(2-bromobutanoyl)-3-methylpyrrolidin-2-one
CID 130871362
2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
CID 107404078
2-bromo-1-(3-hydroxypiperidin-1-yl)butan-1-one
CID 62854840
2-bromo-N-(3,3-dimethylcyclopentyl)butanamide
CID 114544484
2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one
CID 107216836
2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one
CID 102956862

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,2,4-trimethylazetidin-1-yl)butan-1-one?
The IUPAC name of 2-bromo-1-(2,2,4-trimethylazetidin-1-yl)butan-1-one (CID 142675199) is 2-bromo-1-(2,2,4-trimethylazetidin-1-yl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(2,2,4-trimethylazetidin-1-yl)butan-1-one?
The canonical SMILES for 2-bromo-1-(2,2,4-trimethylazetidin-1-yl)butan-1-one is CCC(Br)C(=O)N1C(C)CC1(C)C.
What is the InChIKey of 2-bromo-1-(2,2,4-trimethylazetidin-1-yl)butan-1-one?
The InChIKey is ZQNSMKLARWUTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO/c1-5-8(11)9(13)12-7(2)6-10(12,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-bromo-1-(2,2,4-trimethylazetidin-1-yl)butan-1-one?
2-bromo-1-(2,2,4-trimethylazetidin-1-yl)butan-1-one has a molecular weight of 248.16 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,2,4-trimethylazetidin-1-yl)butan-1-one is sourced from PubChem (CID 142675199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).