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

C13H13BrClNO2 — CID 114499747

IUPAC1-(4-bromo-2-chlorobenzoyl)-3-methylpiperidin-4-one
SMILESCC1CN(C(=O)c2ccc(Br)cc2Cl)CCC1=O
InChIInChI=1S/C13H13BrClNO2/c1-8-7-16(5-4-12(8)17)13(18)10-3-2-9(14)6-11(10)15/h2-3,6,8H,4-5,7H2,1H3
InChIKeyBROAAKNDZNYQEG-UHFFFAOYSA-N
MW330.61 g/mol
LogP3.15
Rot. Bonds1

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

1-(4-bromo-2-chlorobenzoyl)-3-methylpiperidin-4-one (PubChem CID 114499747) has the molecular formula C13H13BrClNO2 and a molecular weight of 330.61 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorobenzoyl)-3-methylpiperidin-4-one.

Molecular Properties

Compound Name1-(4-bromo-2-chlorobenzoyl)-3-methylpiperidin-4-one
PubChem CID114499747
Molecular FormulaC13H13BrClNO2
Molecular Weight330.61 g/mol
Exact Mass328.98
IUPAC Name1-(4-bromo-2-chlorobenzoyl)-3-methylpiperidin-4-one
SMILESCC1CN(C(=O)c2ccc(Br)cc2Cl)CCC1=O
InChIInChI=1S/C13H13BrClNO2/c1-8-7-16(5-4-12(8)17)13(18)10-3-2-9(14)6-11(10)15/h2-3,6,8H,4-5,7H2,1H3
InChIKeyBROAAKNDZNYQEG-UHFFFAOYSA-N
XLogP3.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-2-chlorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679899
(3-aminopyrrolidin-1-yl)-(4-bromo-2-chlorophenyl)methanone
CID 62068423
(4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627491
(4-bromo-2-chlorophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone
CID 43805526
1-(2,5-dimethylbenzoyl)-3-methylpiperidin-4-one
CID 114499914
1-[(3S)-4-(4-bromo-2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethanone
CID 97024672
1-(4-bromo-2-chlorobenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041998
1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one
CID 62915589
(4-bromo-2-chlorophenyl)-[2-(chloromethyl)morpholin-4-yl]methanone
CID 81209438
methyl 2-[4-(4-bromo-2-chlorobenzoyl)morpholin-2-yl]acetate
CID 79812884
(5-bromo-2-chlorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 17217216
[3-(aminomethyl)piperidin-1-yl]-(4-bromo-2-chlorophenyl)methanone;hydrochloride
CID 119465115

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorobenzoyl)-3-methylpiperidin-4-one?
The IUPAC name of 1-(4-bromo-2-chlorobenzoyl)-3-methylpiperidin-4-one (CID 114499747) is 1-(4-bromo-2-chlorobenzoyl)-3-methylpiperidin-4-one.
What is the SMILES notation for 1-(4-bromo-2-chlorobenzoyl)-3-methylpiperidin-4-one?
The canonical SMILES for 1-(4-bromo-2-chlorobenzoyl)-3-methylpiperidin-4-one is CC1CN(C(=O)c2ccc(Br)cc2Cl)CCC1=O.
What is the InChIKey of 1-(4-bromo-2-chlorobenzoyl)-3-methylpiperidin-4-one?
The InChIKey is BROAAKNDZNYQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO2/c1-8-7-16(5-4-12(8)17)13(18)10-3-2-9(14)6-11(10)15/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 1-(4-bromo-2-chlorobenzoyl)-3-methylpiperidin-4-one?
1-(4-bromo-2-chlorobenzoyl)-3-methylpiperidin-4-one has a molecular weight of 330.61 g/mol, XLogP of 3.15, 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-chlorobenzoyl)-3-methylpiperidin-4-one is sourced from PubChem (CID 114499747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).