4-nitro-N-[2-[(4-nitrobenzoyl)amino]-1,2-dipyridin-4-ylethyl]benzamide

C26H20N6O6 — CID 3059943

IUPAC4-nitro-N-[2-[(4-nitrobenzoyl)amino]-1,2-dipyridin-4-ylethyl]benzamide
SMILESO=C(NC(c1ccncc1)C(NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H20N6O6/c33-25(19-1-5-21(6-2-19)31(35)36)29-23(17-9-13-27-14-10-17)24(18-11-15-28-16-12-18)30-26(34)20-3-7-22(8-4-20)32(37)38/h1-16,23-24H,(H,29,33)(H,30,34)
InChIKeyBGQOTOTWKNMAES-UHFFFAOYSA-N
MW512.48 g/mol
LogP3.94
Rot. Bonds9

About 4-nitro-N-[2-[(4-nitrobenzoyl)amino]-1,2-dipyridin-4-ylethyl]benzamide

4-nitro-N-[2-[(4-nitrobenzoyl)amino]-1,2-dipyridin-4-ylethyl]benzamide (PubChem CID 3059943) has the molecular formula C26H20N6O6 and a molecular weight of 512.48 g/mol. Its IUPAC name is 4-nitro-N-[2-[(4-nitrobenzoyl)amino]-1,2-dipyridin-4-ylethyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-[(4-nitrobenzoyl)amino]-1,2-dipyridin-4-ylethyl]benzamide
PubChem CID3059943
Molecular FormulaC26H20N6O6
Molecular Weight512.48 g/mol
Exact Mass512.14
IUPAC Name4-nitro-N-[2-[(4-nitrobenzoyl)amino]-1,2-dipyridin-4-ylethyl]benzamide
SMILESO=C(NC(c1ccncc1)C(NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H20N6O6/c33-25(19-1-5-21(6-2-19)31(35)36)29-23(17-9-13-27-14-10-17)24(18-11-15-28-16-12-18)30-26(34)20-3-7-22(8-4-20)32(37)38/h1-16,23-24H,(H,29,33)(H,30,34)
InChIKeyBGQOTOTWKNMAES-UHFFFAOYSA-N
XLogP3.94
TPSA170.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-nitro-N-[2-[(4-nitrobenzoyl)amino]-1,2-dipyridin-4-ylethyl]benzamide?
The IUPAC name of 4-nitro-N-[2-[(4-nitrobenzoyl)amino]-1,2-dipyridin-4-ylethyl]benzamide (CID 3059943) is 4-nitro-N-[2-[(4-nitrobenzoyl)amino]-1,2-dipyridin-4-ylethyl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-[(4-nitrobenzoyl)amino]-1,2-dipyridin-4-ylethyl]benzamide?
The canonical SMILES for 4-nitro-N-[2-[(4-nitrobenzoyl)amino]-1,2-dipyridin-4-ylethyl]benzamide is O=C(NC(c1ccncc1)C(NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[2-[(4-nitrobenzoyl)amino]-1,2-dipyridin-4-ylethyl]benzamide?
The InChIKey is BGQOTOTWKNMAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O6/c33-25(19-1-5-21(6-2-19)31(35)36)29-23(17-9-13-27-14-10-17)24(18-11-15-28-16-12-18)30-26(34)20-3-7-22(8-4-20)32(37)38/h1-16,23-24H,(H,29,33)(H,30,34).
What are the key properties of 4-nitro-N-[2-[(4-nitrobenzoyl)amino]-1,2-dipyridin-4-ylethyl]benzamide?
4-nitro-N-[2-[(4-nitrobenzoyl)amino]-1,2-dipyridin-4-ylethyl]benzamide has a molecular weight of 512.48 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-[(4-nitrobenzoyl)amino]-1,2-dipyridin-4-ylethyl]benzamide is sourced from PubChem (CID 3059943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).