6-nitro-1H-benzimidazole-5-sulfonyl chloride

C7H4ClN3O4S — CID 137214254

IUPAC6-nitro-1H-benzimidazole-5-sulfonyl chloride
SMILESO=[N+]([O-])c1cc2[nH]cnc2cc1S(=O)(=O)Cl
InChIInChI=1S/C7H4ClN3O4S/c8-16(14,15)7-2-5-4(9-3-10-5)1-6(7)11(12)13/h1-3H,(H,9,10)
InChIKeyJCUJWSCMESFRPL-UHFFFAOYSA-N
MW261.65 g/mol
LogP1.40
Rot. Bonds2

About 6-nitro-1H-benzimidazole-5-sulfonyl chloride

6-nitro-1H-benzimidazole-5-sulfonyl chloride (PubChem CID 137214254) has the molecular formula C7H4ClN3O4S and a molecular weight of 261.65 g/mol. Its IUPAC name is 6-nitro-1H-benzimidazole-5-sulfonyl chloride.

Molecular Properties

Compound Name6-nitro-1H-benzimidazole-5-sulfonyl chloride
PubChem CID137214254
Molecular FormulaC7H4ClN3O4S
Molecular Weight261.65 g/mol
Exact Mass260.96
IUPAC Name6-nitro-1H-benzimidazole-5-sulfonyl chloride
SMILESO=[N+]([O-])c1cc2[nH]cnc2cc1S(=O)(=O)Cl
InChIInChI=1S/C7H4ClN3O4S/c8-16(14,15)7-2-5-4(9-3-10-5)1-6(7)11(12)13/h1-3H,(H,9,10)
InChIKeyJCUJWSCMESFRPL-UHFFFAOYSA-N
XLogP1.40
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.65
LogP ≤ 51.40
H-Bond Donors ≤ 51
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'}

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Related Compounds

6-bromo-3H-benzimidazole-5-sulfonyl chloride
CID 130892663
2-(6-nitro-1H-benzimidazol-5-yl)acetic acid
CID 137219844
silver 6-nitro-1H-benzimidazole
CID 19981768
5-nitro-1H-benzimidazole-4-sulfonyl chloride
CID 131479443
6-nitro-1H-benzimidazole;sulfuric acid
CID 44725885
6-methyl-4-nitro-1H-benzimidazole
CID 46707907
potassium;6-nitro-1H-benzimidazole;bromide
CID 159548284
2-(3H-benzimidazol-5-yl)propane-2-sulfonyl chloride
CID 116866400
7-nitro-3H-benzimidazole-5-carbonitrile
CID 130772161
4-bromo-5-fluoro-6-nitro-1H-benzimidazole
CID 162773242
5-bromo-4-fluoro-2-nitrobenzenesulfonyl chloride
CID 86775488
4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride
CID 118799381

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1H-benzimidazole-5-sulfonyl chloride?
The IUPAC name of 6-nitro-1H-benzimidazole-5-sulfonyl chloride (CID 137214254) is 6-nitro-1H-benzimidazole-5-sulfonyl chloride.
What is the SMILES notation for 6-nitro-1H-benzimidazole-5-sulfonyl chloride?
The canonical SMILES for 6-nitro-1H-benzimidazole-5-sulfonyl chloride is O=[N+]([O-])c1cc2[nH]cnc2cc1S(=O)(=O)Cl.
What is the InChIKey of 6-nitro-1H-benzimidazole-5-sulfonyl chloride?
The InChIKey is JCUJWSCMESFRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O4S/c8-16(14,15)7-2-5-4(9-3-10-5)1-6(7)11(12)13/h1-3H,(H,9,10).
What are the key properties of 6-nitro-1H-benzimidazole-5-sulfonyl chloride?
6-nitro-1H-benzimidazole-5-sulfonyl chloride has a molecular weight of 261.65 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1H-benzimidazole-5-sulfonyl chloride is sourced from PubChem (CID 137214254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).