2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine

C11H12N4O4 — CID 81078655

IUPAC2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCOCC(N)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C11H12N4O4/c1-18-6-9(12)11-13-10(14-19-11)7-2-4-8(5-3-7)15(16)17/h2-5,9H,6,12H2,1H3
InChIKeyWYAHGWJPPLDLTI-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.29
Rot. Bonds5

About 2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine

2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 81078655) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID81078655
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCOCC(N)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C11H12N4O4/c1-18-6-9(12)11-13-10(14-19-11)7-2-4-8(5-3-7)15(16)17/h2-5,9H,6,12H2,1H3
InChIKeyWYAHGWJPPLDLTI-UHFFFAOYSA-N
XLogP1.29
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.29
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

(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93097128
3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43525364
1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63348822
(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900008
2-methoxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 81077940
(1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 104965415
4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685792
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328350
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344494
4-[5-(1-amino-2-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810007
3-methoxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 62478427
1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 114329309

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of 2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine (CID 81078655) is 2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for 2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for 2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine is COCC(N)c1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is WYAHGWJPPLDLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-18-6-9(12)11-13-10(14-19-11)7-2-4-8(5-3-7)15(16)17/h2-5,9H,6,12H2,1H3.
What are the key properties of 2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 264.24 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 81078655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).