2-[[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dichlorophenol

C22H16Cl2N8O3 — CID 135857456

IUPAC2-[[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dichlorophenol
SMILESO=[N+]([O-])c1ccc(Nc2nc(NN=Cc3cc(Cl)cc(Cl)c3O)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C22H16Cl2N8O3/c23-14-10-13(19(33)18(24)11-14)12-25-31-22-29-20(26-15-4-2-1-3-5-15)28-21(30-22)27-16-6-8-17(9-7-16)32(34)35/h1-12,33H,(H3,26,27,28,29,30,31)
InChIKeyXXARSXYTCIJXTA-UHFFFAOYSA-N
MW511.33 g/mol
LogP5.73
Rot. Bonds8

About 2-[[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dichlorophenol

2-[[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dichlorophenol (PubChem CID 135857456) has the molecular formula C22H16Cl2N8O3 and a molecular weight of 511.33 g/mol. Its IUPAC name is 2-[[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dichlorophenol
PubChem CID135857456
Molecular FormulaC22H16Cl2N8O3
Molecular Weight511.33 g/mol
Exact Mass510.07
IUPAC Name2-[[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dichlorophenol
SMILESO=[N+]([O-])c1ccc(Nc2nc(NN=Cc3cc(Cl)cc(Cl)c3O)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C22H16Cl2N8O3/c23-14-10-13(19(33)18(24)11-14)12-25-31-22-29-20(26-15-4-2-1-3-5-15)28-21(30-22)27-16-6-8-17(9-7-16)32(34)35/h1-12,33H,(H3,26,27,28,29,30,31)
InChIKeyXXARSXYTCIJXTA-UHFFFAOYSA-N
XLogP5.73
TPSA150.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.33
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-[[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dichlorophenol?
The IUPAC name of 2-[[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dichlorophenol (CID 135857456) is 2-[[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dichlorophenol is O=[N+]([O-])c1ccc(Nc2nc(NN=Cc3cc(Cl)cc(Cl)c3O)nc(Nc3ccccc3)n2)cc1.
What is the InChIKey of 2-[[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dichlorophenol?
The InChIKey is XXARSXYTCIJXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N8O3/c23-14-10-13(19(33)18(24)11-14)12-25-31-22-29-20(26-15-4-2-1-3-5-15)28-21(30-22)27-16-6-8-17(9-7-16)32(34)35/h1-12,33H,(H3,26,27,28,29,30,31).
What are the key properties of 2-[[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dichlorophenol?
2-[[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dichlorophenol has a molecular weight of 511.33 g/mol, XLogP of 5.73, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dichlorophenol is sourced from PubChem (CID 135857456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).