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

C14H9N3O4 — CID 28942061

IUPAC3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol
SMILESO=[N+]([O-])c1ccccc1-c1nc(-c2cccc(O)c2)no1
InChIInChI=1S/C14H9N3O4/c18-10-5-3-4-9(8-10)13-15-14(21-16-13)11-6-1-2-7-12(11)17(19)20/h1-8,18H
InChIKeyAQGUCWHEMHLBAG-UHFFFAOYSA-N
MW283.24 g/mol
LogP3.02
Rot. Bonds3

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

3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol (PubChem CID 28942061) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is 3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol.

Molecular Properties

Compound Name3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol
PubChem CID28942061
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol
SMILESO=[N+]([O-])c1ccccc1-c1nc(-c2cccc(O)c2)no1
InChIInChI=1S/C14H9N3O4/c18-10-5-3-4-9(8-10)13-15-14(21-16-13)11-6-1-2-7-12(11)17(19)20/h1-8,18H
InChIKeyAQGUCWHEMHLBAG-UHFFFAOYSA-N
XLogP3.02
TPSA102.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 53.02
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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Related Compounds

2-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809760
5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496865
3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole
CID 3482072
5-(2,4-dinitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 8895310
5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8895313
5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 878037
3-[5-(3-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 106704216
3-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 80979825
3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole
CID 8895447
2-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328455
3-[5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 43120312
[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324782

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol?
The IUPAC name of 3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol (CID 28942061) is 3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol.
What is the SMILES notation for 3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol?
The canonical SMILES for 3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol is O=[N+]([O-])c1ccccc1-c1nc(-c2cccc(O)c2)no1.
What is the InChIKey of 3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol?
The InChIKey is AQGUCWHEMHLBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4/c18-10-5-3-4-9(8-10)13-15-14(21-16-13)11-6-1-2-7-12(11)17(19)20/h1-8,18H.
What are the key properties of 3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol?
3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol has a molecular weight of 283.24 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol is sourced from PubChem (CID 28942061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).