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

C11H11N3O4 — CID 102660638

IUPAC1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
SMILESCc1ccc([N+](=O)[O-])cc1-c1nc(C(C)O)no1
InChIInChI=1S/C11H11N3O4/c1-6-3-4-8(14(16)17)5-9(6)11-12-10(7(2)15)13-18-11/h3-5,7,15H,1-2H3
InChIKeyJEVOFWGQUUJJCC-UHFFFAOYSA-N
MW249.23 g/mol
LogP2.01
Rot. Bonds3

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

1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol (PubChem CID 102660638) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol.

Molecular Properties

Compound Name1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
PubChem CID102660638
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
SMILESCc1ccc([N+](=O)[O-])cc1-c1nc(C(C)O)no1
InChIInChI=1S/C11H11N3O4/c1-6-3-4-8(14(16)17)5-9(6)11-12-10(7(2)15)13-18-11/h3-5,7,15H,1-2H3
InChIKeyJEVOFWGQUUJJCC-UHFFFAOYSA-N
XLogP2.01
TPSA102.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 52.01
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-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol 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

3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
CID 112571859
N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62344160
1-[5-(4-fluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 102660611
2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
CID 64539820
3-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346286
3-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344854
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline
CID 63717386
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62469803
1-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035147
5-(2-methyl-5-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 104637682
2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63064891
2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561053

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol?
The IUPAC name of 1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol (CID 102660638) is 1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol.
What is the SMILES notation for 1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol?
The canonical SMILES for 1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol is Cc1ccc([N+](=O)[O-])cc1-c1nc(C(C)O)no1.
What is the InChIKey of 1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol?
The InChIKey is JEVOFWGQUUJJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-6-3-4-8(14(16)17)5-9(6)11-12-10(7(2)15)13-18-11/h3-5,7,15H,1-2H3.
What are the key properties of 1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol?
1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol has a molecular weight of 249.23 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol is sourced from PubChem (CID 102660638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).