4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one

C12H14BrNO3 — CID 117009003

IUPAC4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one
SMILESCc1cc(N2CC(CO)OCC2=O)ccc1Br
InChIInChI=1S/C12H14BrNO3/c1-8-4-9(2-3-11(8)13)14-5-10(6-15)17-7-12(14)16/h2-4,10,15H,5-7H2,1H3
InChIKeyGBCYIVYXYOTWAU-UHFFFAOYSA-N
MW300.15 g/mol
LogP1.48
Rot. Bonds2

About 4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one

4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one (PubChem CID 117009003) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one
PubChem CID117009003
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one
SMILESCc1cc(N2CC(CO)OCC2=O)ccc1Br
InChIInChI=1S/C12H14BrNO3/c1-8-4-9(2-3-11(8)13)14-5-10(6-15)17-7-12(14)16/h2-4,10,15H,5-7H2,1H3
InChIKeyGBCYIVYXYOTWAU-UHFFFAOYSA-N
XLogP1.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-amino-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one
CID 93094958
1-(4-bromo-3-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid
CID 84607638
6-(hydroxymethyl)-4-(2-hydroxyphenyl)morpholin-3-one
CID 115067566
(3R)-1-(4-bromo-3-methylphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838720
1-(4-bromo-3-methylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113190401
4-chloro-N-[[4-(3,4-dimethylphenyl)-5-oxomorpholin-2-yl]methyl]benzamide
CID 110367877
(2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119243981
[4-(4-amino-3-methylphenyl)morpholin-2-yl]methanol
CID 81206062
N-[[4-(3,4-dimethylphenyl)-5-oxomorpholin-2-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 110367863
1-(4-bromo-3-methylphenyl)-N-butan-2-yl-5-oxopyrrolidine-3-carboxamide
CID 113190392
ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate
CID 46581535
3-(4-bromo-3-methylphenyl)-1,3-oxazolidin-2-one
CID 66817851

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one?
The IUPAC name of 4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one (CID 117009003) is 4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one is Cc1cc(N2CC(CO)OCC2=O)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one?
The InChIKey is GBCYIVYXYOTWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8-4-9(2-3-11(8)13)14-5-10(6-15)17-7-12(14)16/h2-4,10,15H,5-7H2,1H3.
What are the key properties of 4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one?
4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one has a molecular weight of 300.15 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one is sourced from PubChem (CID 117009003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).