1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one

C16H20BrNO2 — CID 79548881

IUPAC1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCN1C(=O)c1cc(Br)ccc1C
InChIInChI=1S/C16H20BrNO2/c1-11-6-7-13(17)10-15(11)16(20)18-8-4-3-5-14(18)9-12(2)19/h6-7,10,14H,3-5,8-9H2,1-2H3
InChIKeyRLNQXPMUNGPGPB-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.73
Rot. Bonds3

About 1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one

1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one (PubChem CID 79548881) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one
PubChem CID79548881
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCN1C(=O)c1cc(Br)ccc1C
InChIInChI=1S/C16H20BrNO2/c1-11-6-7-13(17)10-15(11)16(20)18-8-4-3-5-14(18)9-12(2)19/h6-7,10,14H,3-5,8-9H2,1-2H3
InChIKeyRLNQXPMUNGPGPB-UHFFFAOYSA-N
XLogP3.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one
CID 79541105
1-[1-(5-bromo-2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549531
1-[1-(4-bromo-2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549165
1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one
CID 79541273
(5-bromo-2-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 65309657
1-[1-(4-bromo-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79541551
(5-bromo-2-methylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 65308017
1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one
CID 81109449
1-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propan-2-one
CID 79549380
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80658369
1-[1-(2-chloro-4-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 106861332
2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370883

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one (CID 79548881) is 1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one is CC(=O)CC1CCCCN1C(=O)c1cc(Br)ccc1C.
What is the InChIKey of 1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one?
The InChIKey is RLNQXPMUNGPGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-11-6-7-13(17)10-15(11)16(20)18-8-4-3-5-14(18)9-12(2)19/h6-7,10,14H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one?
1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one has a molecular weight of 338.25 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one is sourced from PubChem (CID 79548881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).