3-bromo-N-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide

C21H13BrN4O4 — CID 1312249

IUPAC3-bromo-N-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-c2noc(-c3ccccc3[N+](=O)[O-])n2)cc1)c1cccc(Br)c1
InChIInChI=1S/C21H13BrN4O4/c22-15-5-3-4-14(12-15)20(27)23-16-10-8-13(9-11-16)19-24-21(30-25-19)17-6-1-2-7-18(17)26(28)29/h1-12H,(H,23,27)
InChIKeyHHRFBVXBKVAISM-UHFFFAOYSA-N
MW465.26 g/mol
LogP5.33
Rot. Bonds5

About 3-bromo-N-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide

3-bromo-N-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide (PubChem CID 1312249) has the molecular formula C21H13BrN4O4 and a molecular weight of 465.26 g/mol. Its IUPAC name is 3-bromo-N-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide
PubChem CID1312249
Molecular FormulaC21H13BrN4O4
Molecular Weight465.26 g/mol
Exact Mass464.01
IUPAC Name3-bromo-N-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-c2noc(-c3ccccc3[N+](=O)[O-])n2)cc1)c1cccc(Br)c1
InChIInChI=1S/C21H13BrN4O4/c22-15-5-3-4-14(12-15)20(27)23-16-10-8-13(9-11-16)19-24-21(30-25-19)17-6-1-2-7-18(17)26(28)29/h1-12H,(H,23,27)
InChIKeyHHRFBVXBKVAISM-UHFFFAOYSA-N
XLogP5.33
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.26
LogP ≤ 55.33
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 3-bromo-N-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide (CID 1312249) is 3-bromo-N-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide is O=C(Nc1ccc(-c2noc(-c3ccccc3[N+](=O)[O-])n2)cc1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide?
The InChIKey is HHRFBVXBKVAISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN4O4/c22-15-5-3-4-14(12-15)20(27)23-16-10-8-13(9-11-16)19-24-21(30-25-19)17-6-1-2-7-18(17)26(28)29/h1-12H,(H,23,27).
What are the key properties of 3-bromo-N-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide?
3-bromo-N-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide has a molecular weight of 465.26 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 1312249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).