1H-benzimidazole;2,4,6-trinitrophenol

C13H9N5O7 — CID 71363503

IUPAC1H-benzimidazole;2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C7H6N2.C6H3N3O7/c1-2-4-7-6(3-1)8-5-9-7;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-5H,(H,8,9);1-2,10H
InChIKeyVJWCRWWRNJNGGN-UHFFFAOYSA-N
MW347.24 g/mol
LogP2.68
Rot. Bonds3

About 1H-benzimidazole;2,4,6-trinitrophenol

1H-benzimidazole;2,4,6-trinitrophenol (PubChem CID 71363503) has the molecular formula C13H9N5O7 and a molecular weight of 347.24 g/mol. Its IUPAC name is 1H-benzimidazole;2,4,6-trinitrophenol.

Molecular Properties

Compound Name1H-benzimidazole;2,4,6-trinitrophenol
PubChem CID71363503
Molecular FormulaC13H9N5O7
Molecular Weight347.24 g/mol
Exact Mass347.05
IUPAC Name1H-benzimidazole;2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C7H6N2.C6H3N3O7/c1-2-4-7-6(3-1)8-5-9-7;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-5H,(H,8,9);1-2,10H
InChIKeyVJWCRWWRNJNGGN-UHFFFAOYSA-N
XLogP2.68
TPSA178.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;2,4,6-trinitrophenol?
The IUPAC name of 1H-benzimidazole;2,4,6-trinitrophenol (CID 71363503) is 1H-benzimidazole;2,4,6-trinitrophenol.
What is the SMILES notation for 1H-benzimidazole;2,4,6-trinitrophenol?
The canonical SMILES for 1H-benzimidazole;2,4,6-trinitrophenol is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1ccc2[nH]cnc2c1.
What is the InChIKey of 1H-benzimidazole;2,4,6-trinitrophenol?
The InChIKey is VJWCRWWRNJNGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C6H3N3O7/c1-2-4-7-6(3-1)8-5-9-7;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-5H,(H,8,9);1-2,10H.
What are the key properties of 1H-benzimidazole;2,4,6-trinitrophenol?
1H-benzimidazole;2,4,6-trinitrophenol has a molecular weight of 347.24 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;2,4,6-trinitrophenol is sourced from PubChem (CID 71363503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).