[4-(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)phenyl]-morpholin-4-ylmethanone

C14H15BrN2O3 — CID 90928789

IUPAC[4-(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(C2C=C(Br)NO2)cc1)N1CCOCC1
InChIInChI=1S/C14H15BrN2O3/c15-13-9-12(20-16-13)10-1-3-11(4-2-10)14(18)17-5-7-19-8-6-17/h1-4,9,12,16H,5-8H2
InChIKeySBKHUOPDQDSDMU-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.97
Rot. Bonds2

About [4-(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)phenyl]-morpholin-4-ylmethanone

[4-(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)phenyl]-morpholin-4-ylmethanone (PubChem CID 90928789) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is [4-(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)phenyl]-morpholin-4-ylmethanone
PubChem CID90928789
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name[4-(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(C2C=C(Br)NO2)cc1)N1CCOCC1
InChIInChI=1S/C14H15BrN2O3/c15-13-9-12(20-16-13)10-1-3-11(4-2-10)14(18)17-5-7-19-8-6-17/h1-4,9,12,16H,5-8H2
InChIKeySBKHUOPDQDSDMU-UHFFFAOYSA-N
XLogP1.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

morpholin-4-yl-[4-(1-sulfanylpiperidin-4-yl)phenyl]methanone
CID 143305046
lithium 4-(morpholine-4-carbonyl)benzoate
CID 142428468
(4-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62060048
[4-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone
CID 60635795
(3-bromo-4-fluorophenyl)-morpholin-4-ylmethanone
CID 46738891
(4-bromo-3-methylphenyl)-morpholin-4-ylmethanone
CID 18960596
4-(morpholine-4-carbonyl)benzenesulfonyl fluoride
CID 165461287
ethane;(4-methylphenyl)-morpholin-4-ylmethanone;propane
CID 176553137
morpholin-4-yl-[4-(3-piperidin-1-ylazetidine-1-carbonyl)phenyl]methanone
CID 91828611
[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-morpholin-4-ylmethanone
CID 164638599
(3-amino-5-bromophenyl)-morpholin-4-ylmethanone
CID 75537166
6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-morpholin-4-ylmethanone
CID 160724807

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)phenyl]-morpholin-4-ylmethanone (CID 90928789) is [4-(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(C2C=C(Br)NO2)cc1)N1CCOCC1.
What is the InChIKey of [4-(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)phenyl]-morpholin-4-ylmethanone?
The InChIKey is SBKHUOPDQDSDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c15-13-9-12(20-16-13)10-1-3-11(4-2-10)14(18)17-5-7-19-8-6-17/h1-4,9,12,16H,5-8H2.
What are the key properties of [4-(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)phenyl]-morpholin-4-ylmethanone?
[4-(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)phenyl]-morpholin-4-ylmethanone has a molecular weight of 339.19 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 90928789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).