N-(1H-benzimidazol-2-ylimino)-N'-(2,4,6-trinitroanilino)benzenecarboximidamide

C20H13N9O6 — CID 136904746

IUPACN-(1H-benzimidazol-2-ylimino)-N'-(2,4,6-trinitroanilino)benzenecarboximidamide
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(NN=C(/N=N/c2nc3ccccc3[nH]2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13N9O6/c30-27(31)13-10-16(28(32)33)18(17(11-13)29(34)35)23-24-19(12-6-2-1-3-7-12)25-26-20-21-14-8-4-5-9-15(14)22-20/h1-11,23H,(H,21,22)/b24-19?,26-25+
InChIKeySFPYUIUQBFFNRB-DBQCWECDSA-N
MW475.38 g/mol
LogP4.85
Rot. Bonds7

About N-(1H-benzimidazol-2-ylimino)-N'-(2,4,6-trinitroanilino)benzenecarboximidamide

N-(1H-benzimidazol-2-ylimino)-N'-(2,4,6-trinitroanilino)benzenecarboximidamide (PubChem CID 136904746) has the molecular formula C20H13N9O6 and a molecular weight of 475.38 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylimino)-N'-(2,4,6-trinitroanilino)benzenecarboximidamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylimino)-N'-(2,4,6-trinitroanilino)benzenecarboximidamide
PubChem CID136904746
Molecular FormulaC20H13N9O6
Molecular Weight475.38 g/mol
Exact Mass475.10
IUPAC NameN-(1H-benzimidazol-2-ylimino)-N'-(2,4,6-trinitroanilino)benzenecarboximidamide
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(NN=C(/N=N/c2nc3ccccc3[nH]2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13N9O6/c30-27(31)13-10-16(28(32)33)18(17(11-13)29(34)35)23-24-19(12-6-2-1-3-7-12)25-26-20-21-14-8-4-5-9-15(14)22-20/h1-11,23H,(H,21,22)/b24-19?,26-25+
InChIKeySFPYUIUQBFFNRB-DBQCWECDSA-N
XLogP4.85
TPSA207.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylimino)-N'-(2,4,6-trinitroanilino)benzenecarboximidamide?
The IUPAC name of N-(1H-benzimidazol-2-ylimino)-N'-(2,4,6-trinitroanilino)benzenecarboximidamide (CID 136904746) is N-(1H-benzimidazol-2-ylimino)-N'-(2,4,6-trinitroanilino)benzenecarboximidamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylimino)-N'-(2,4,6-trinitroanilino)benzenecarboximidamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylimino)-N'-(2,4,6-trinitroanilino)benzenecarboximidamide is O=[N+]([O-])c1cc([N+](=O)[O-])c(NN=C(/N=N/c2nc3ccccc3[nH]2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylimino)-N'-(2,4,6-trinitroanilino)benzenecarboximidamide?
The InChIKey is SFPYUIUQBFFNRB-DBQCWECDSA-N. The full InChI is InChI=1S/C20H13N9O6/c30-27(31)13-10-16(28(32)33)18(17(11-13)29(34)35)23-24-19(12-6-2-1-3-7-12)25-26-20-21-14-8-4-5-9-15(14)22-20/h1-11,23H,(H,21,22)/b24-19?,26-25+.
What are the key properties of N-(1H-benzimidazol-2-ylimino)-N'-(2,4,6-trinitroanilino)benzenecarboximidamide?
N-(1H-benzimidazol-2-ylimino)-N'-(2,4,6-trinitroanilino)benzenecarboximidamide has a molecular weight of 475.38 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylimino)-N'-(2,4,6-trinitroanilino)benzenecarboximidamide is sourced from PubChem (CID 136904746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).