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

C17H22BrNO2 — CID 81109449

IUPAC1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1cc(C)ccc1Br
InChIInChI=1S/C17H22BrNO2/c1-12-7-8-16(18)15(10-12)17(21)19-9-5-3-4-6-14(19)11-13(2)20/h7-8,10,14H,3-6,9,11H2,1-2H3
InChIKeyZORNYIXPOOPGAU-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.12
Rot. Bonds3

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

1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one (PubChem CID 81109449) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one
PubChem CID81109449
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1cc(C)ccc1Br
InChIInChI=1S/C17H22BrNO2/c1-12-7-8-16(18)15(10-12)17(21)19-9-5-3-4-6-14(19)11-13(2)20/h7-8,10,14H,3-6,9,11H2,1-2H3
InChIKeyZORNYIXPOOPGAU-UHFFFAOYSA-N
XLogP4.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 81109714
[2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112057
1-[1-(2-chloro-4-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 106861332
(2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81116731
1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 79548881
1-[1-(4-bromo-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79541551
1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540685
1-(2-bromo-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 81110904
1-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]propan-2-one
CID 79538782
1-[1-(3-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 79549536
1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one
CID 79541105
1-[1-(4-bromo-2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549165

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one (CID 81109449) is 1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1C(=O)c1cc(C)ccc1Br.
What is the InChIKey of 1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one?
The InChIKey is ZORNYIXPOOPGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-12-7-8-16(18)15(10-12)17(21)19-9-5-3-4-6-14(19)11-13(2)20/h7-8,10,14H,3-6,9,11H2,1-2H3.
What are the key properties of 1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one?
1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one has a molecular weight of 352.27 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 81109449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).