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

C15H9N3O5 — CID 21105753

IUPAC4-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nnc(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C15H9N3O5/c19-15(20)10-7-5-9(6-8-10)13-16-17-14(23-13)11-3-1-2-4-12(11)18(21)22/h1-8H,(H,19,20)
InChIKeySCFMMRUVOWPBFA-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.01
Rot. Bonds4

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

4-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 21105753) has the molecular formula C15H9N3O5 and a molecular weight of 311.25 g/mol. Its IUPAC name is 4-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID21105753
Molecular FormulaC15H9N3O5
Molecular Weight311.25 g/mol
Exact Mass311.05
IUPAC Name4-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nnc(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C15H9N3O5/c19-15(20)10-7-5-9(6-8-10)13-16-17-14(23-13)11-3-1-2-4-12(11)18(21)22/h1-8H,(H,19,20)
InChIKeySCFMMRUVOWPBFA-UHFFFAOYSA-N
XLogP3.01
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.01
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 21105753) is 4-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nnc(-c3ccccc3[N+](=O)[O-])o2)cc1.
What is the InChIKey of 4-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is SCFMMRUVOWPBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O5/c19-15(20)10-7-5-9(6-8-10)13-16-17-14(23-13)11-3-1-2-4-12(11)18(21)22/h1-8H,(H,19,20).
What are the key properties of 4-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
4-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 311.25 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 21105753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).