5-(5-bromo-2,4-difluorophenyl)-6-hydroxy-5-methylmorpholin-3-one

C11H10BrF2NO3 — CID 57495975

IUPAC5-(5-bromo-2,4-difluorophenyl)-6-hydroxy-5-methylmorpholin-3-one
SMILESCC1(c2cc(Br)c(F)cc2F)NC(=O)COC1O
InChIInChI=1S/C11H10BrF2NO3/c1-11(10(17)18-4-9(16)15-11)5-2-6(12)8(14)3-7(5)13/h2-3,10,17H,4H2,1H3,(H,15,16)
InChIKeyNRYSVTAELRWPAP-UHFFFAOYSA-N
MW322.11 g/mol
LogP1.41
Rot. Bonds1

About 5-(5-bromo-2,4-difluorophenyl)-6-hydroxy-5-methylmorpholin-3-one

5-(5-bromo-2,4-difluorophenyl)-6-hydroxy-5-methylmorpholin-3-one (PubChem CID 57495975) has the molecular formula C11H10BrF2NO3 and a molecular weight of 322.11 g/mol. Its IUPAC name is 5-(5-bromo-2,4-difluorophenyl)-6-hydroxy-5-methylmorpholin-3-one.

Molecular Properties

Compound Name5-(5-bromo-2,4-difluorophenyl)-6-hydroxy-5-methylmorpholin-3-one
PubChem CID57495975
Molecular FormulaC11H10BrF2NO3
Molecular Weight322.11 g/mol
Exact Mass320.98
IUPAC Name5-(5-bromo-2,4-difluorophenyl)-6-hydroxy-5-methylmorpholin-3-one
SMILESCC1(c2cc(Br)c(F)cc2F)NC(=O)COC1O
InChIInChI=1S/C11H10BrF2NO3/c1-11(10(17)18-4-9(16)15-11)5-2-6(12)8(14)3-7(5)13/h2-3,10,17H,4H2,1H3,(H,15,16)
InChIKeyNRYSVTAELRWPAP-UHFFFAOYSA-N
XLogP1.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.11
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2,4-difluorophenyl)-6-hydroxy-5-methylmorpholin-3-one?
The IUPAC name of 5-(5-bromo-2,4-difluorophenyl)-6-hydroxy-5-methylmorpholin-3-one (CID 57495975) is 5-(5-bromo-2,4-difluorophenyl)-6-hydroxy-5-methylmorpholin-3-one.
What is the SMILES notation for 5-(5-bromo-2,4-difluorophenyl)-6-hydroxy-5-methylmorpholin-3-one?
The canonical SMILES for 5-(5-bromo-2,4-difluorophenyl)-6-hydroxy-5-methylmorpholin-3-one is CC1(c2cc(Br)c(F)cc2F)NC(=O)COC1O.
What is the InChIKey of 5-(5-bromo-2,4-difluorophenyl)-6-hydroxy-5-methylmorpholin-3-one?
The InChIKey is NRYSVTAELRWPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NO3/c1-11(10(17)18-4-9(16)15-11)5-2-6(12)8(14)3-7(5)13/h2-3,10,17H,4H2,1H3,(H,15,16).
What are the key properties of 5-(5-bromo-2,4-difluorophenyl)-6-hydroxy-5-methylmorpholin-3-one?
5-(5-bromo-2,4-difluorophenyl)-6-hydroxy-5-methylmorpholin-3-one has a molecular weight of 322.11 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2,4-difluorophenyl)-6-hydroxy-5-methylmorpholin-3-one is sourced from PubChem (CID 57495975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).