6-nitro-1H-benzimidazole;sulfuric acid

C7H7N3O6S — CID 44725885

IUPAC6-nitro-1H-benzimidazole;sulfuric acid
SMILESO=S(=O)(O)O.O=[N+]([O-])c1ccc2nc[nH]c2c1
InChIInChI=1S/C7H5N3O2.H2O4S/c11-10(12)5-1-2-6-7(3-5)9-4-8-6;1-5(2,3)4/h1-4H,(H,8,9);(H2,1,2,3,4)
InChIKeySMYIQNDUTRSHFM-UHFFFAOYSA-N
MW261.21 g/mol
LogP0.82
Rot. Bonds1

About 6-nitro-1H-benzimidazole;sulfuric acid

6-nitro-1H-benzimidazole;sulfuric acid (PubChem CID 44725885) has the molecular formula C7H7N3O6S and a molecular weight of 261.21 g/mol. Its IUPAC name is 6-nitro-1H-benzimidazole;sulfuric acid.

Molecular Properties

Compound Name6-nitro-1H-benzimidazole;sulfuric acid
PubChem CID44725885
Molecular FormulaC7H7N3O6S
Molecular Weight261.21 g/mol
Exact Mass261.01
IUPAC Name6-nitro-1H-benzimidazole;sulfuric acid
SMILESO=S(=O)(O)O.O=[N+]([O-])c1ccc2nc[nH]c2c1
InChIInChI=1S/C7H5N3O2.H2O4S/c11-10(12)5-1-2-6-7(3-5)9-4-8-6;1-5(2,3)4/h1-4H,(H,8,9);(H2,1,2,3,4)
InChIKeySMYIQNDUTRSHFM-UHFFFAOYSA-N
XLogP0.82
TPSA146.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

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potassium;3H-benzimidazole-5-sulfonic acid;hydride
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N,N-dimethyl-3H-benzimidazole-5-sulfonamide
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1H-benzimidazole;2,4,6-trinitrophenol
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6-nitro-1H-benzimidazole-5-sulfonyl chloride
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6-(4-methylsulfonylphenyl)-1H-benzimidazole
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CID 59909636
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Frequently Asked Questions

What is the IUPAC name of 6-nitro-1H-benzimidazole;sulfuric acid?
The IUPAC name of 6-nitro-1H-benzimidazole;sulfuric acid (CID 44725885) is 6-nitro-1H-benzimidazole;sulfuric acid.
What is the SMILES notation for 6-nitro-1H-benzimidazole;sulfuric acid?
The canonical SMILES for 6-nitro-1H-benzimidazole;sulfuric acid is O=S(=O)(O)O.O=[N+]([O-])c1ccc2nc[nH]c2c1.
What is the InChIKey of 6-nitro-1H-benzimidazole;sulfuric acid?
The InChIKey is SMYIQNDUTRSHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2.H2O4S/c11-10(12)5-1-2-6-7(3-5)9-4-8-6;1-5(2,3)4/h1-4H,(H,8,9);(H2,1,2,3,4).
What are the key properties of 6-nitro-1H-benzimidazole;sulfuric acid?
6-nitro-1H-benzimidazole;sulfuric acid has a molecular weight of 261.21 g/mol, XLogP of 0.82, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1H-benzimidazole;sulfuric acid is sourced from PubChem (CID 44725885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).