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

C11H12N4O3 — CID 113396319

IUPAC1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCc1cc(-c2nc(C(C)N)no2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O3/c1-6-3-8(5-9(4-6)15(16)17)11-13-10(7(2)12)14-18-11/h3-5,7H,12H2,1-2H3
InChIKeyXJFWQBJTJZCVRZ-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.97
Rot. Bonds3

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

1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine (PubChem CID 113396319) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
PubChem CID113396319
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCc1cc(-c2nc(C(C)N)no2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O3/c1-6-3-8(5-9(4-6)15(16)17)11-13-10(7(2)12)14-18-11/h3-5,7H,12H2,1-2H3
InChIKeyXJFWQBJTJZCVRZ-UHFFFAOYSA-N
XLogP1.97
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.97
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633712
1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 10375609
2-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62652246
N',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635309
1-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61326439
3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole
CID 112571731
6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine
CID 133363935
1-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61326230
1-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
CID 104634129
1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 102660638
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 79683684

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The IUPAC name of 1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine (CID 113396319) is 1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine.
What is the SMILES notation for 1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The canonical SMILES for 1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine is Cc1cc(-c2nc(C(C)N)no2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The InChIKey is XJFWQBJTJZCVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-6-3-8(5-9(4-6)15(16)17)11-13-10(7(2)12)14-18-11/h3-5,7H,12H2,1-2H3.
What are the key properties of 1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine has a molecular weight of 248.24 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine is sourced from PubChem (CID 113396319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).