2-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine

C13H14N4O4 — CID 66434034

IUPAC2-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
SMILESO=[N+]([O-])c1ccc(-c2noc(CC3CNCCO3)n2)cc1
InChIInChI=1S/C13H14N4O4/c18-17(19)10-3-1-9(2-4-10)13-15-12(21-16-13)7-11-8-14-5-6-20-11/h1-4,11,14H,5-8H2
InChIKeyBQLFAUUVMSHHTM-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.18
Rot. Bonds4

About 2-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine

2-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine (PubChem CID 66434034) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine.

Molecular Properties

Compound Name2-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
PubChem CID66434034
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
SMILESO=[N+]([O-])c1ccc(-c2noc(CC3CNCCO3)n2)cc1
InChIInChI=1S/C13H14N4O4/c18-17(19)10-3-1-9(2-4-10)13-15-12(21-16-13)7-11-8-14-5-6-20-11/h1-4,11,14H,5-8H2
InChIKeyBQLFAUUVMSHHTM-UHFFFAOYSA-N
XLogP1.18
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 104880695
2-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 66434416
[(2R)-morpholin-2-yl]methyl 4-nitrobenzoate
CID 66663133
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
2-[3-(4-nitrophenoxy)propyl]morpholine
CID 22012898
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]morpholine
CID 66434031
(2S)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]morpholine
CID 124511228
5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 155924554
4-nitro-N-(1,4-oxazepan-2-ylmethyl)benzenesulfonamide
CID 165494024
N-(morpholin-2-ylmethyl)-5-nitropyridin-2-amine
CID 115324200
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine?
The IUPAC name of 2-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine (CID 66434034) is 2-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine.
What is the SMILES notation for 2-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine?
The canonical SMILES for 2-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine is O=[N+]([O-])c1ccc(-c2noc(CC3CNCCO3)n2)cc1.
What is the InChIKey of 2-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine?
The InChIKey is BQLFAUUVMSHHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-17(19)10-3-1-9(2-4-10)13-15-12(21-16-13)7-11-8-14-5-6-20-11/h1-4,11,14H,5-8H2.
What are the key properties of 2-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine?
2-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine has a molecular weight of 290.28 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine is sourced from PubChem (CID 66434034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).