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

C16H9N3O5 — CID 137155312

IUPAC2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol
SMILESO=[N+]([O-])c1ccc2oc(-c3nnc(-c4ccccc4O)o3)cc2c1
InChIInChI=1S/C16H9N3O5/c20-12-4-2-1-3-11(12)15-17-18-16(24-15)14-8-9-7-10(19(21)22)5-6-13(9)23-14/h1-8,20H
InChIKeyVYGWYGZPUSMTQY-UHFFFAOYSA-N
MW323.26 g/mol
LogP3.76
Rot. Bonds3

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

2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol (PubChem CID 137155312) has the molecular formula C16H9N3O5 and a molecular weight of 323.26 g/mol. Its IUPAC name is 2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol.

Molecular Properties

Compound Name2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol
PubChem CID137155312
Molecular FormulaC16H9N3O5
Molecular Weight323.26 g/mol
Exact Mass323.05
IUPAC Name2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol
SMILESO=[N+]([O-])c1ccc2oc(-c3nnc(-c4ccccc4O)o3)cc2c1
InChIInChI=1S/C16H9N3O5/c20-12-4-2-1-3-11(12)15-17-18-16(24-15)14-8-9-7-10(19(21)22)5-6-13(9)23-14/h1-8,20H
InChIKeyVYGWYGZPUSMTQY-UHFFFAOYSA-N
XLogP3.76
TPSA115.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 53.76
H-Bond Donors ≤ 51
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-[5-(3-iodo-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenol
CID 1259930
4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol
CID 135499486
1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole
CID 21277826
2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol
CID 135511712
2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran
CID 157129388
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
2-(4-nitrophenyl)-1-benzofuran
CID 638459
2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one
CID 4036429
3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one
CID 747782
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
2-(2-fluorophenyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 781493
2-(2-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 781502

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol?
The IUPAC name of 2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol (CID 137155312) is 2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol.
What is the SMILES notation for 2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol?
The canonical SMILES for 2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol is O=[N+]([O-])c1ccc2oc(-c3nnc(-c4ccccc4O)o3)cc2c1.
What is the InChIKey of 2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol?
The InChIKey is VYGWYGZPUSMTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O5/c20-12-4-2-1-3-11(12)15-17-18-16(24-15)14-8-9-7-10(19(21)22)5-6-13(9)23-14/h1-8,20H.
What are the key properties of 2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol?
2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol has a molecular weight of 323.26 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol is sourced from PubChem (CID 137155312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).