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

C11H12N4O4 — CID 104633363

IUPAC2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
SMILESCc1c(-c2nc(C(N)CO)no2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4/c1-6-7(3-2-4-9(6)15(17)18)11-13-10(14-19-11)8(12)5-16/h2-4,8,16H,5,12H2,1H3
InChIKeyQOOKRLJKSOAZOT-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.95
Rot. Bonds4

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

2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol (PubChem CID 104633363) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol.

Molecular Properties

Compound Name2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
PubChem CID104633363
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
SMILESCc1c(-c2nc(C(N)CO)no2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4/c1-6-7(3-2-4-9(6)15(17)18)11-13-10(14-19-11)8(12)5-16/h2-4,8,16H,5,12H2,1H3
InChIKeyQOOKRLJKSOAZOT-UHFFFAOYSA-N
XLogP0.95
TPSA128.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.95
H-Bond Donors ≤ 52
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-amino-2-[5-(2-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633484
5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63690310
2-amino-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanol
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2-amino-2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 114024025
5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 878037
1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861719
1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 63659524
2-amino-2-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633198
2-amino-2-[5-(3-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633369
2-amino-2-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]ethanol
CID 106855875
1-[5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 107099594
2-amino-2-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 113435331

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol?
The IUPAC name of 2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol (CID 104633363) is 2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol.
What is the SMILES notation for 2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol?
The canonical SMILES for 2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol is Cc1c(-c2nc(C(N)CO)no2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol?
The InChIKey is QOOKRLJKSOAZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-6-7(3-2-4-9(6)15(17)18)11-13-10(14-19-11)8(12)5-16/h2-4,8,16H,5,12H2,1H3.
What are the key properties of 2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol?
2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol has a molecular weight of 264.24 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol is sourced from PubChem (CID 104633363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).