1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one

C12H12BrCl2NO — CID 107790968

IUPAC1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one
SMILESCC1CN(c2ccc(Br)c(Cl)c2Cl)CCC1=O
InChIInChI=1S/C12H12BrCl2NO/c1-7-6-16(5-4-10(7)17)9-3-2-8(13)11(14)12(9)15/h2-3,7H,4-6H2,1H3
InChIKeyGGFMUOLWCWRWLJ-UHFFFAOYSA-N
MW337.04 g/mol
LogP4.17
Rot. Bonds1

About 1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one

1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one (PubChem CID 107790968) has the molecular formula C12H12BrCl2NO and a molecular weight of 337.04 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one.

Molecular Properties

Compound Name1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one
PubChem CID107790968
Molecular FormulaC12H12BrCl2NO
Molecular Weight337.04 g/mol
Exact Mass334.95
IUPAC Name1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one
SMILESCC1CN(c2ccc(Br)c(Cl)c2Cl)CCC1=O
InChIInChI=1S/C12H12BrCl2NO/c1-7-6-16(5-4-10(7)17)9-3-2-8(13)11(14)12(9)15/h2-3,7H,4-6H2,1H3
InChIKeyGGFMUOLWCWRWLJ-UHFFFAOYSA-N
XLogP4.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.04
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one
CID 62915589
1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one
CID 107636204
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-4-one
CID 63668791
1-(3-bromo-4-fluorophenyl)-3-methylpiperidin-4-one
CID 104779274
4-(4-bromo-2,3-dichlorophenyl)piperazine-2,6-dione
CID 107794209
1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperidin-4-one
CID 107574812
1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107794378
3-methyl-1-(2,3,4,5,6-pentafluorophenyl)piperidin-4-one
CID 115564597
3-[3-fluoro-4-(3-methyl-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 140974557
1-(4-bromo-2,3-dichlorophenyl)-2-methylpiperazine
CID 107794385
1-(4-bromo-2,3-dichlorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one
CID 107794247
1-(4-bromo-2-chlorobenzoyl)-3-methylpiperidin-4-one
CID 114499747

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one?
The IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one (CID 107790968) is 1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one.
What is the SMILES notation for 1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one?
The canonical SMILES for 1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one is CC1CN(c2ccc(Br)c(Cl)c2Cl)CCC1=O.
What is the InChIKey of 1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one?
The InChIKey is GGFMUOLWCWRWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NO/c1-7-6-16(5-4-10(7)17)9-3-2-8(13)11(14)12(9)15/h2-3,7H,4-6H2,1H3.
What are the key properties of 1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one?
1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one has a molecular weight of 337.04 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one is sourced from PubChem (CID 107790968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).