3-[2-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate

C15H16ClN3O4 — CID 45228933

IUPAC3-[2-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate
SMILESO=C(C[n+]1cc([O-])on1)N1CCOC(Cc2ccccc2Cl)C1
InChIInChI=1S/C15H16ClN3O4/c16-13-4-2-1-3-11(13)7-12-8-18(5-6-22-12)14(20)9-19-10-15(21)23-17-19/h1-4,10,12H,5-9H2
InChIKeySKSJZCIYPGMPPY-UHFFFAOYSA-N
MW337.76 g/mol
LogP0.16
Rot. Bonds4

About 3-[2-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate

3-[2-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate (PubChem CID 45228933) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is 3-[2-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-[2-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate
PubChem CID45228933
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name3-[2-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate
SMILESO=C(C[n+]1cc([O-])on1)N1CCOC(Cc2ccccc2Cl)C1
InChIInChI=1S/C15H16ClN3O4/c16-13-4-2-1-3-11(13)7-12-8-18(5-6-22-12)14(20)9-19-10-15(21)23-17-19/h1-4,10,12H,5-9H2
InChIKeySKSJZCIYPGMPPY-UHFFFAOYSA-N
XLogP0.16
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate
CID 45167868
[(2R)-2-[(2-chlorophenyl)methyl]morpholin-4-yl]-cyclopentylmethanone
CID 95123744
1-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 45185358
1-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-[methyl(piperidin-4-yl)amino]ethanone
CID 56874173
methyl 4-[(2R)-2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl]benzoate
CID 26327707
[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 102604292
2-[(2S)-2-[(2-chlorophenyl)methyl]morpholin-4-yl]ethanol
CID 125000372
[(2R)-2-[(2-chlorophenyl)methyl]morpholin-4-yl]-(3-fluoro-2-methoxyphenyl)methanone
CID 95552061
ethyl 4-[(2R)-2-[(2-chlorophenyl)methyl]morpholin-4-yl]piperidine-1-carboxylate
CID 28769517
5-[[(2S)-2-[(2-chlorophenyl)methyl]morpholin-4-yl]methyl]-2-hydroxybenzoic acid
CID 95553756
(2,6-dichlorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81207971
1-[2-(1-aminoethyl)morpholin-4-yl]-2-(2-chlorophenyl)ethanone
CID 81485233

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-[2-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate (CID 45228933) is 3-[2-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-[2-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-[2-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate is O=C(C[n+]1cc([O-])on1)N1CCOC(Cc2ccccc2Cl)C1.
What is the InChIKey of 3-[2-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate?
The InChIKey is SKSJZCIYPGMPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c16-13-4-2-1-3-11(13)7-12-8-18(5-6-22-12)14(20)9-19-10-15(21)23-17-19/h1-4,10,12H,5-9H2.
What are the key properties of 3-[2-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate?
3-[2-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate has a molecular weight of 337.76 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 45228933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).