[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone

C13H18BrNO3 — CID 81212071

IUPAC[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CC(CBr)OCC2C)c(C)o1
InChIInChI=1S/C13H18BrNO3/c1-8-7-17-11(5-14)6-15(8)13(16)12-4-9(2)18-10(12)3/h4,8,11H,5-7H2,1-3H3
InChIKeyXVSHRLFGWAATEQ-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.52
Rot. Bonds2

About [2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone

[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 81212071) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
PubChem CID81212071
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CC(CBr)OCC2C)c(C)o1
InChIInChI=1S/C13H18BrNO3/c1-8-7-17-11(5-14)6-15(8)13(16)12-4-9(2)18-10(12)3/h4,8,11H,5-7H2,1-3H3
InChIKeyXVSHRLFGWAATEQ-UHFFFAOYSA-N
XLogP2.52
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dimethylfuran-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 128927247
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 81212234
[2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 81209568
(5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone
CID 81211578
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone
CID 81211499
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2-methyl-5-nitrophenyl)methanone
CID 81213800
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691054
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-fluorophenyl)methanone
CID 81211917
(4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81208453
(2,5-dimethylfuran-3-yl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122245134
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone
CID 81214135
1-(2,5-dimethylfuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083917

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone (CID 81212071) is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)N2CC(CBr)OCC2C)c(C)o1.
What is the InChIKey of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is XVSHRLFGWAATEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-8-7-17-11(5-14)6-15(8)13(16)12-4-9(2)18-10(12)3/h4,8,11H,5-7H2,1-3H3.
What are the key properties of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone?
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 316.20 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 81212071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).