N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide

C21H11F6N5O5 — CID 53330131

IUPACN-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide
SMILESO=C(c1ccccc1)N(/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C21H11F6N5O5/c22-20(23,24)15-10-13(31(34)35)6-8-17(15)28-29-30(19(33)12-4-2-1-3-5-12)18-9-7-14(32(36)37)11-16(18)21(25,26)27/h1-11H/b29-28+
InChIKeyZENBBSDWYKVTBK-ZQHSETAFSA-N
MW527.34 g/mol
LogP6.89
Rot. Bonds6

About N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide

N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide (PubChem CID 53330131) has the molecular formula C21H11F6N5O5 and a molecular weight of 527.34 g/mol. Its IUPAC name is N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide.

Molecular Properties

Compound NameN-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide
PubChem CID53330131
Molecular FormulaC21H11F6N5O5
Molecular Weight527.34 g/mol
Exact Mass527.07
IUPAC NameN-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide
SMILESO=C(c1ccccc1)N(/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C21H11F6N5O5/c22-20(23,24)15-10-13(31(34)35)6-8-17(15)28-29-30(19(33)12-4-2-1-3-5-12)18-9-7-14(32(36)37)11-16(18)21(25,26)27/h1-11H/b29-28+
InChIKeyZENBBSDWYKVTBK-ZQHSETAFSA-N
XLogP6.89
TPSA131.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.34
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide?
The IUPAC name of N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide (CID 53330131) is N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide.
What is the SMILES notation for N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide?
The canonical SMILES for N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide is O=C(c1ccccc1)N(/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide?
The InChIKey is ZENBBSDWYKVTBK-ZQHSETAFSA-N. The full InChI is InChI=1S/C21H11F6N5O5/c22-20(23,24)15-10-13(31(34)35)6-8-17(15)28-29-30(19(33)12-4-2-1-3-5-12)18-9-7-14(32(36)37)11-16(18)21(25,26)27/h1-11H/b29-28+.
What are the key properties of N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide?
N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide has a molecular weight of 527.34 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide is sourced from PubChem (CID 53330131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).