1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone

C13H16BrNO2 — CID 82967588

IUPAC1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1N1CCOCC1C
InChIInChI=1S/C13H16BrNO2/c1-9-8-17-6-5-15(9)13-4-3-11(14)7-12(13)10(2)16/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyWFIRYSGZBDMPNT-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.88
Rot. Bonds2

About 1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone

1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone (PubChem CID 82967588) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone
PubChem CID82967588
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1N1CCOCC1C
InChIInChI=1S/C13H16BrNO2/c1-9-8-17-6-5-15(9)13-4-3-11(14)7-12(13)10(2)16/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyWFIRYSGZBDMPNT-UHFFFAOYSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone (CID 82967588) is 1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone is CC(=O)c1cc(Br)ccc1N1CCOCC1C.
What is the InChIKey of 1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone?
The InChIKey is WFIRYSGZBDMPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-8-17-6-5-15(9)13-4-3-11(14)7-12(13)10(2)16/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone?
1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone has a molecular weight of 298.18 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone is sourced from PubChem (CID 82967588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).