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

C11H12N4O3 — CID 65462851

IUPAC2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCc1ccc([N+](=O)[O-])c(-c2nc(CCN)no2)c1
InChIInChI=1S/C11H12N4O3/c1-7-2-3-9(15(16)17)8(6-7)11-13-10(4-5-12)14-18-11/h2-3,6H,4-5,12H2,1H3
InChIKeyGLBHJKCDXPYRHA-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.45
Rot. Bonds4

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

2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine (PubChem CID 65462851) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
PubChem CID65462851
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCc1ccc([N+](=O)[O-])c(-c2nc(CCN)no2)c1
InChIInChI=1S/C11H12N4O3/c1-7-2-3-9(15(16)17)8(6-7)11-13-10(4-5-12)14-18-11/h2-3,6H,4-5,12H2,1H3
InChIKeyGLBHJKCDXPYRHA-UHFFFAOYSA-N
XLogP1.45
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The IUPAC name of 2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine (CID 65462851) is 2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine is Cc1ccc([N+](=O)[O-])c(-c2nc(CCN)no2)c1.
What is the InChIKey of 2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The InChIKey is GLBHJKCDXPYRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-7-2-3-9(15(16)17)8(6-7)11-13-10(4-5-12)14-18-11/h2-3,6H,4-5,12H2,1H3.
What are the key properties of 2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine has a molecular weight of 248.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine is sourced from PubChem (CID 65462851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).