2-bromo-1-(4-methylpiperidin-1-yl)ethanone

C8H14BrNO — CID 52984046

IUPAC2-bromo-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CBr)CC1
InChIInChI=1S/C8H14BrNO/c1-7-2-4-10(5-3-7)8(11)6-9/h7H,2-6H2,1H3
InChIKeySURLJDQUXJXBPR-UHFFFAOYSA-N
MW220.11 g/mol
LogP1.64
Rot. Bonds1

About 2-bromo-1-(4-methylpiperidin-1-yl)ethanone

2-bromo-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 52984046) has the molecular formula C8H14BrNO and a molecular weight of 220.11 g/mol. Its IUPAC name is 2-bromo-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID52984046
Molecular FormulaC8H14BrNO
Molecular Weight220.11 g/mol
Exact Mass219.03
IUPAC Name2-bromo-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CBr)CC1
InChIInChI=1S/C8H14BrNO/c1-7-2-4-10(5-3-7)8(11)6-9/h7H,2-6H2,1H3
InChIKeySURLJDQUXJXBPR-UHFFFAOYSA-N
XLogP1.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.11
LogP ≤ 51.64
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-(4-methylazepan-1-yl)ethanone
CID 63679167
ethane;1-(4-methylpiperidin-1-yl)propan-1-one
CID 143648090
2-hydroxy-1-(4-methylpiperidin-1-yl)ethanone
CID 16769494
1-(4-methylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941930
2-hydroxy-1-(4-methylpiperidin-1-yl)ethanone;propane
CID 153363552
1-(4-methylpiperidin-1-yl)hexane-1,5-dione
CID 156884864
2-aminooxy-1-(4-methylpiperidin-1-yl)ethanone
CID 83967675
4,4-dimethyl-1-(4-methylpiperidin-1-yl)pentan-1-one
CID 70915057
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 55246948
ethane;N-methyl-5-(4-methylpiperidin-1-yl)-5-oxopentanamide
CID 145076984
2-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43521829
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] thiocyanate
CID 21490093

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-bromo-1-(4-methylpiperidin-1-yl)ethanone (CID 52984046) is 2-bromo-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-bromo-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CBr)CC1.
What is the InChIKey of 2-bromo-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is SURLJDQUXJXBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO/c1-7-2-4-10(5-3-7)8(11)6-9/h7H,2-6H2,1H3.
What are the key properties of 2-bromo-1-(4-methylpiperidin-1-yl)ethanone?
2-bromo-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 220.11 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 52984046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).