3-(5-bromo-2-methylphenoxy)azepan-2-one

C13H16BrNO2 — CID 107284075

IUPAC3-(5-bromo-2-methylphenoxy)azepan-2-one
SMILESCc1ccc(Br)cc1OC1CCCCNC1=O
InChIInChI=1S/C13H16BrNO2/c1-9-5-6-10(14)8-12(9)17-11-4-2-3-7-15-13(11)16/h5-6,8,11H,2-4,7H2,1H3,(H,15,16)
InChIKeyXWJUAWZWCLDAPI-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.81
Rot. Bonds2

About 3-(5-bromo-2-methylphenoxy)azepan-2-one

3-(5-bromo-2-methylphenoxy)azepan-2-one (PubChem CID 107284075) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-(5-bromo-2-methylphenoxy)azepan-2-one.

Molecular Properties

Compound Name3-(5-bromo-2-methylphenoxy)azepan-2-one
PubChem CID107284075
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-(5-bromo-2-methylphenoxy)azepan-2-one
SMILESCc1ccc(Br)cc1OC1CCCCNC1=O
InChIInChI=1S/C13H16BrNO2/c1-9-5-6-10(14)8-12(9)17-11-4-2-3-7-15-13(11)16/h5-6,8,11H,2-4,7H2,1H3,(H,15,16)
InChIKeyXWJUAWZWCLDAPI-UHFFFAOYSA-N
XLogP2.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-3-(2-oxoazepan-3-yl)oxybenzonitrile
CID 107663116
3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one
CID 62369381
5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride
CID 82910336
3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one
CID 62393069
2,5-dimethyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride
CID 82912754
3-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride
CID 82916398
3-(2,4,5-trichlorophenoxy)azepan-2-one
CID 24595387
5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide
CID 82921367
4-(5-bromo-2-methylphenoxy)azepane
CID 107286395
3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one
CID 63327046
6-methyl-3-(2-oxoazepan-3-yl)oxypyridine-2-carbaldehyde
CID 79158509
(3S)-3-(5-bromo-2-methylphenoxy)pyrrolidine
CID 107284590

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylphenoxy)azepan-2-one?
The IUPAC name of 3-(5-bromo-2-methylphenoxy)azepan-2-one (CID 107284075) is 3-(5-bromo-2-methylphenoxy)azepan-2-one.
What is the SMILES notation for 3-(5-bromo-2-methylphenoxy)azepan-2-one?
The canonical SMILES for 3-(5-bromo-2-methylphenoxy)azepan-2-one is Cc1ccc(Br)cc1OC1CCCCNC1=O.
What is the InChIKey of 3-(5-bromo-2-methylphenoxy)azepan-2-one?
The InChIKey is XWJUAWZWCLDAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-5-6-10(14)8-12(9)17-11-4-2-3-7-15-13(11)16/h5-6,8,11H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 3-(5-bromo-2-methylphenoxy)azepan-2-one?
3-(5-bromo-2-methylphenoxy)azepan-2-one has a molecular weight of 298.18 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methylphenoxy)azepan-2-one is sourced from PubChem (CID 107284075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).