[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone

C13H16BrNO4 — CID 107729118

IUPAC[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone
SMILESCC1CN(C(=O)c2ccc(O)c(O)c2)CC(CBr)O1
InChIInChI=1S/C13H16BrNO4/c1-8-6-15(7-10(5-14)19-8)13(18)9-2-3-11(16)12(17)4-9/h2-4,8,10,16-17H,5-7H2,1H3
InChIKeyZQMGMXIPYAFBMN-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.72
Rot. Bonds2

About [2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone

[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone (PubChem CID 107729118) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is [2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone
PubChem CID107729118
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone
SMILESCC1CN(C(=O)c2ccc(O)c(O)c2)CC(CBr)O1
InChIInChI=1S/C13H16BrNO4/c1-8-6-15(7-10(5-14)19-8)13(18)9-2-3-11(16)12(17)4-9/h2-4,8,10,16-17H,5-7H2,1H3
InChIKeyZQMGMXIPYAFBMN-UHFFFAOYSA-N
XLogP1.72
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[2-(aminomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone
CID 107727574
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-hydroxyphenyl)methanone
CID 102937683
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dichlorophenyl)methanone
CID 102937906
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,5-dihydroxyphenyl)methanone
CID 107706233
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(2,5-dihydroxyphenyl)methanone
CID 107726249
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3-chlorophenyl)methanone
CID 102937738
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 102937884
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3-methoxyphenyl)methanone
CID 102937854
(3-hydroxy-4-iodophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102978661
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 102937779
(4-bromo-2,6-difluorophenyl)-[2-(bromomethyl)-6-methylmorpholin-4-yl]methanone
CID 102937775
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(5-bromo-2-methylphenyl)methanone
CID 102937933

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone?
The IUPAC name of [2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone (CID 107729118) is [2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone is CC1CN(C(=O)c2ccc(O)c(O)c2)CC(CBr)O1.
What is the InChIKey of [2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone?
The InChIKey is ZQMGMXIPYAFBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-8-6-15(7-10(5-14)19-8)13(18)9-2-3-11(16)12(17)4-9/h2-4,8,10,16-17H,5-7H2,1H3.
What are the key properties of [2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone?
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone has a molecular weight of 330.18 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone is sourced from PubChem (CID 107729118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).