2-nitro-N-[4-[5-[4-[(2-nitrobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide

C28H18N6O7 — CID 3091552

IUPAC2-nitro-N-[4-[5-[4-[(2-nitrobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nnc(-c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)o2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H18N6O7/c35-25(21-5-1-3-7-23(21)33(37)38)29-19-13-9-17(10-14-19)27-31-32-28(41-27)18-11-15-20(16-12-18)30-26(36)22-6-2-4-8-24(22)34(39)40/h1-16H,(H,29,35)(H,30,36)
InChIKeyFQHUGWGJOSKZOY-UHFFFAOYSA-N
MW550.49 g/mol
LogP5.72
Rot. Bonds8

About 2-nitro-N-[4-[5-[4-[(2-nitrobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide

2-nitro-N-[4-[5-[4-[(2-nitrobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide (PubChem CID 3091552) has the molecular formula C28H18N6O7 and a molecular weight of 550.49 g/mol. Its IUPAC name is 2-nitro-N-[4-[5-[4-[(2-nitrobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[4-[5-[4-[(2-nitrobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide
PubChem CID3091552
Molecular FormulaC28H18N6O7
Molecular Weight550.49 g/mol
Exact Mass550.12
IUPAC Name2-nitro-N-[4-[5-[4-[(2-nitrobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nnc(-c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)o2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H18N6O7/c35-25(21-5-1-3-7-23(21)33(37)38)29-19-13-9-17(10-14-19)27-31-32-28(41-27)18-11-15-20(16-12-18)30-26(36)22-6-2-4-8-24(22)34(39)40/h1-16H,(H,29,35)(H,30,36)
InChIKeyFQHUGWGJOSKZOY-UHFFFAOYSA-N
XLogP5.72
TPSA183.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-nitro-N-[4-[5-[4-[(2-nitrobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide?
The IUPAC name of 2-nitro-N-[4-[5-[4-[(2-nitrobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide (CID 3091552) is 2-nitro-N-[4-[5-[4-[(2-nitrobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide.
What is the SMILES notation for 2-nitro-N-[4-[5-[4-[(2-nitrobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide?
The canonical SMILES for 2-nitro-N-[4-[5-[4-[(2-nitrobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide is O=C(Nc1ccc(-c2nnc(-c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)o2)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[4-[5-[4-[(2-nitrobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide?
The InChIKey is FQHUGWGJOSKZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N6O7/c35-25(21-5-1-3-7-23(21)33(37)38)29-19-13-9-17(10-14-19)27-31-32-28(41-27)18-11-15-20(16-12-18)30-26(36)22-6-2-4-8-24(22)34(39)40/h1-16H,(H,29,35)(H,30,36).
What are the key properties of 2-nitro-N-[4-[5-[4-[(2-nitrobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide?
2-nitro-N-[4-[5-[4-[(2-nitrobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide has a molecular weight of 550.49 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[4-[5-[4-[(2-nitrobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide is sourced from PubChem (CID 3091552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).