2-ethylsulfonyl-4-nitro-1H-benzimidazole

C9H9N3O4S — CID 76845867

IUPAC2-ethylsulfonyl-4-nitro-1H-benzimidazole
SMILESCCS(=O)(=O)c1nc2c([N+](=O)[O-])cccc2[nH]1
InChIInChI=1S/C9H9N3O4S/c1-2-17(15,16)9-10-6-4-3-5-7(12(13)14)8(6)11-9/h3-5H,2H2,1H3,(H,10,11)
InChIKeyXZWDXIIENPKDHT-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.26
Rot. Bonds3

About 2-ethylsulfonyl-4-nitro-1H-benzimidazole

2-ethylsulfonyl-4-nitro-1H-benzimidazole (PubChem CID 76845867) has the molecular formula C9H9N3O4S and a molecular weight of 255.25 g/mol. Its IUPAC name is 2-ethylsulfonyl-4-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-ethylsulfonyl-4-nitro-1H-benzimidazole
PubChem CID76845867
Molecular FormulaC9H9N3O4S
Molecular Weight255.25 g/mol
Exact Mass255.03
IUPAC Name2-ethylsulfonyl-4-nitro-1H-benzimidazole
SMILESCCS(=O)(=O)c1nc2c([N+](=O)[O-])cccc2[nH]1
InChIInChI=1S/C9H9N3O4S/c1-2-17(15,16)9-10-6-4-3-5-7(12(13)14)8(6)11-9/h3-5H,2H2,1H3,(H,10,11)
InChIKeyXZWDXIIENPKDHT-UHFFFAOYSA-N
XLogP1.26
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.26
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

N-methyl-4-nitro-1H-benzimidazol-2-amine
CID 45077987
ethyl 4-nitro-1H-benzimidazole-2-carboxylate
CID 141488459
4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole
CID 129046933
4-nitro-2-phenyl-1H-benzimidazole
CID 3495719
2-ethenyl-4-nitro-1H-benzimidazole
CID 11127049
4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine
CID 10727632
1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea
CID 102320536
2-(2-methoxyphenyl)-4-nitro-1H-benzimidazole
CID 59843298
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate
CID 4915276
2-ethyl-4-nitro-1H-indole
CID 13047994
3-ethyl-8-nitroquinoline
CID 119082070

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-4-nitro-1H-benzimidazole?
The IUPAC name of 2-ethylsulfonyl-4-nitro-1H-benzimidazole (CID 76845867) is 2-ethylsulfonyl-4-nitro-1H-benzimidazole.
What is the SMILES notation for 2-ethylsulfonyl-4-nitro-1H-benzimidazole?
The canonical SMILES for 2-ethylsulfonyl-4-nitro-1H-benzimidazole is CCS(=O)(=O)c1nc2c([N+](=O)[O-])cccc2[nH]1.
What is the InChIKey of 2-ethylsulfonyl-4-nitro-1H-benzimidazole?
The InChIKey is XZWDXIIENPKDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S/c1-2-17(15,16)9-10-6-4-3-5-7(12(13)14)8(6)11-9/h3-5H,2H2,1H3,(H,10,11).
What are the key properties of 2-ethylsulfonyl-4-nitro-1H-benzimidazole?
2-ethylsulfonyl-4-nitro-1H-benzimidazole has a molecular weight of 255.25 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-4-nitro-1H-benzimidazole is sourced from PubChem (CID 76845867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).