1,5,6-trinitrobenzimidazole

C7H3N5O6 — CID 23250728

IUPAC1,5,6-trinitrobenzimidazole
SMILESO=[N+]([O-])c1cc2ncn([N+](=O)[O-])c2cc1[N+](=O)[O-]
InChIInChI=1S/C7H3N5O6/c13-10(14)6-1-4-5(2-7(6)11(15)16)9(3-8-4)12(17)18/h1-3H
InChIKeyOBDSOZSXDZMFKK-UHFFFAOYSA-N
MW253.13 g/mol
LogP0.89
Rot. Bonds3

About 1,5,6-trinitrobenzimidazole

1,5,6-trinitrobenzimidazole (PubChem CID 23250728) has the molecular formula C7H3N5O6 and a molecular weight of 253.13 g/mol. Its IUPAC name is 1,5,6-trinitrobenzimidazole.

Molecular Properties

Compound Name1,5,6-trinitrobenzimidazole
PubChem CID23250728
Molecular FormulaC7H3N5O6
Molecular Weight253.13 g/mol
Exact Mass253.01
IUPAC Name1,5,6-trinitrobenzimidazole
SMILESO=[N+]([O-])c1cc2ncn([N+](=O)[O-])c2cc1[N+](=O)[O-]
InChIInChI=1S/C7H3N5O6/c13-10(14)6-1-4-5(2-7(6)11(15)16)9(3-8-4)12(17)18/h1-3H
InChIKeyOBDSOZSXDZMFKK-UHFFFAOYSA-N
XLogP0.89
TPSA147.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 1,5,6-trinitrobenzimidazole?
The IUPAC name of 1,5,6-trinitrobenzimidazole (CID 23250728) is 1,5,6-trinitrobenzimidazole.
What is the SMILES notation for 1,5,6-trinitrobenzimidazole?
The canonical SMILES for 1,5,6-trinitrobenzimidazole is O=[N+]([O-])c1cc2ncn([N+](=O)[O-])c2cc1[N+](=O)[O-].
What is the InChIKey of 1,5,6-trinitrobenzimidazole?
The InChIKey is OBDSOZSXDZMFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N5O6/c13-10(14)6-1-4-5(2-7(6)11(15)16)9(3-8-4)12(17)18/h1-3H.
What are the key properties of 1,5,6-trinitrobenzimidazole?
1,5,6-trinitrobenzimidazole has a molecular weight of 253.13 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trinitrobenzimidazole is sourced from PubChem (CID 23250728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).