1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one

C13H16BrNO — CID 107636204

IUPAC1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one
SMILESCc1c(Br)cccc1N1CCC(=O)C(C)C1
InChIInChI=1S/C13H16BrNO/c1-9-8-15(7-6-13(9)16)12-5-3-4-11(14)10(12)2/h3-5,9H,6-8H2,1-2H3
InChIKeyWBRWQUDLQBIGAS-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.17
Rot. Bonds1

About 1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one

1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one (PubChem CID 107636204) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one
PubChem CID107636204
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one
SMILESCc1c(Br)cccc1N1CCC(=O)C(C)C1
InChIInChI=1S/C13H16BrNO/c1-9-8-15(7-6-13(9)16)12-5-3-4-11(14)10(12)2/h3-5,9H,6-8H2,1-2H3
InChIKeyWBRWQUDLQBIGAS-UHFFFAOYSA-N
XLogP3.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one
CID 107790968
1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one
CID 62915589
1-(3-bromo-2-methylphenyl)-N-propan-2-ylpiperidin-3-amine
CID 107639780
N-[[1-(3-bromo-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropanamine
CID 107636396
3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one
CID 107639727
1-(3-bromo-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 107640139
1-(3-bromo-2-methylphenyl)-3-cyclohexylpiperazine
CID 107639855
3-(3-bromo-2-methylphenyl)imidazolidine-2,4-dione
CID 107841901
2-(3-bromo-2-methylphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 107640178
4-(3-bromo-2-methylphenyl)morpholine-3,5-dione
CID 107640888
1-(3-bromo-2-methylphenyl)-N-propylpiperidin-4-amine
CID 107636284
1-(3-bromo-2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 107640177

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one (CID 107636204) is 1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one is Cc1c(Br)cccc1N1CCC(=O)C(C)C1.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one?
The InChIKey is WBRWQUDLQBIGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-9-8-15(7-6-13(9)16)12-5-3-4-11(14)10(12)2/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one?
1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one has a molecular weight of 282.18 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one is sourced from PubChem (CID 107636204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).