4-cyano-3-methyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid

C20H11F3N6O6S — CID 136508587

IUPAC4-cyano-3-methyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid
SMILESCc1c(/N=N/c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(=O)n2c([nH]c3cc(S(=O)(=O)O)ccc32)c1C#N
InChIInChI=1S/C20H11F3N6O6S/c1-9-12(8-24)18-25-15-7-11(36(33,34)35)3-5-16(15)28(18)19(30)17(9)27-26-14-4-2-10(29(31)32)6-13(14)20(21,22)23/h2-7,25H,1H3,(H,33,34,35)/b27-26+
InChIKeyWZZQRULKQGXJNX-CYYJNZCTSA-N
MW520.41 g/mol
LogP4.55
Rot. Bonds4

About 4-cyano-3-methyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid

4-cyano-3-methyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid (PubChem CID 136508587) has the molecular formula C20H11F3N6O6S and a molecular weight of 520.41 g/mol. Its IUPAC name is 4-cyano-3-methyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid.

Molecular Properties

Compound Name4-cyano-3-methyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid
PubChem CID136508587
Molecular FormulaC20H11F3N6O6S
Molecular Weight520.41 g/mol
Exact Mass520.04
IUPAC Name4-cyano-3-methyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid
SMILESCc1c(/N=N/c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(=O)n2c([nH]c3cc(S(=O)(=O)O)ccc32)c1C#N
InChIInChI=1S/C20H11F3N6O6S/c1-9-12(8-24)18-25-15-7-11(36(33,34)35)3-5-16(15)28(18)19(30)17(9)27-26-14-4-2-10(29(31)32)6-13(14)20(21,22)23/h2-7,25H,1H3,(H,33,34,35)/b27-26+
InChIKeyWZZQRULKQGXJNX-CYYJNZCTSA-N
XLogP4.55
TPSA183.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.41
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-methyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid?
The IUPAC name of 4-cyano-3-methyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid (CID 136508587) is 4-cyano-3-methyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid.
What is the SMILES notation for 4-cyano-3-methyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid?
The canonical SMILES for 4-cyano-3-methyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid is Cc1c(/N=N/c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(=O)n2c([nH]c3cc(S(=O)(=O)O)ccc32)c1C#N.
What is the InChIKey of 4-cyano-3-methyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid?
The InChIKey is WZZQRULKQGXJNX-CYYJNZCTSA-N. The full InChI is InChI=1S/C20H11F3N6O6S/c1-9-12(8-24)18-25-15-7-11(36(33,34)35)3-5-16(15)28(18)19(30)17(9)27-26-14-4-2-10(29(31)32)6-13(14)20(21,22)23/h2-7,25H,1H3,(H,33,34,35)/b27-26+.
What are the key properties of 4-cyano-3-methyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid?
4-cyano-3-methyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid has a molecular weight of 520.41 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-methyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-1-oxo-5H-pyrido[1,2-a]benzimidazole-7-sulfonic acid is sourced from PubChem (CID 136508587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).