2-[4-(1H-imidazol-2-ylsulfonyl)-2-nitrophenyl]-1H-imidazole

C12H9N5O4S — CID 67618442

IUPAC2-[4-(1H-imidazol-2-ylsulfonyl)-2-nitrophenyl]-1H-imidazole
SMILESO=[N+]([O-])c1cc(S(=O)(=O)c2ncc[nH]2)ccc1-c1ncc[nH]1
InChIInChI=1S/C12H9N5O4S/c18-17(19)10-7-8(22(20,21)12-15-5-6-16-12)1-2-9(10)11-13-3-4-14-11/h1-7H,(H,13,14)(H,15,16)
InChIKeyBGALEUBTUQPDTE-UHFFFAOYSA-N
MW319.30 g/mol
LogP1.54
Rot. Bonds4

About 2-[4-(1H-imidazol-2-ylsulfonyl)-2-nitrophenyl]-1H-imidazole

2-[4-(1H-imidazol-2-ylsulfonyl)-2-nitrophenyl]-1H-imidazole (PubChem CID 67618442) has the molecular formula C12H9N5O4S and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-[4-(1H-imidazol-2-ylsulfonyl)-2-nitrophenyl]-1H-imidazole.

Molecular Properties

Compound Name2-[4-(1H-imidazol-2-ylsulfonyl)-2-nitrophenyl]-1H-imidazole
PubChem CID67618442
Molecular FormulaC12H9N5O4S
Molecular Weight319.30 g/mol
Exact Mass319.04
IUPAC Name2-[4-(1H-imidazol-2-ylsulfonyl)-2-nitrophenyl]-1H-imidazole
SMILESO=[N+]([O-])c1cc(S(=O)(=O)c2ncc[nH]2)ccc1-c1ncc[nH]1
InChIInChI=1S/C12H9N5O4S/c18-17(19)10-7-8(22(20,21)12-15-5-6-16-12)1-2-9(10)11-13-3-4-14-11/h1-7H,(H,13,14)(H,15,16)
InChIKeyBGALEUBTUQPDTE-UHFFFAOYSA-N
XLogP1.54
TPSA134.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(3-methyl-4-nitrophenyl)sulfonyl-1H-imidazole
CID 58962404
2-(4-methyl-2-nitrophenyl)-1H-imidazole
CID 67618498
2-(1H-imidazol-2-ylsulfonyl)-6-methoxy-3-nitropyridine
CID 153406645
2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol)
CID 71349505
tris(2-(1H-imidazol-2-yl)-1H-imidazole);ruthenium
CID 20805474
tetrasilver;octakis(2-phenyl-1H-imidazole);tetranitrate
CID 139078083
4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide
CID 64532316
N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64531322
4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 64519441
2-(2-nitrophenyl)-1H-imidazole;trimethyl-[2-[[2-(2-nitrophenyl)imidazol-1-yl]methoxy]ethyl]silane
CID 160908315
nitric acid;2-phenyl-1H-imidazole
CID 175386038
4-fluoro-N-(1H-imidazol-2-yl)-3-methyl-5-nitrobenzenesulfonamide
CID 115421974

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazol-2-ylsulfonyl)-2-nitrophenyl]-1H-imidazole?
The IUPAC name of 2-[4-(1H-imidazol-2-ylsulfonyl)-2-nitrophenyl]-1H-imidazole (CID 67618442) is 2-[4-(1H-imidazol-2-ylsulfonyl)-2-nitrophenyl]-1H-imidazole.
What is the SMILES notation for 2-[4-(1H-imidazol-2-ylsulfonyl)-2-nitrophenyl]-1H-imidazole?
The canonical SMILES for 2-[4-(1H-imidazol-2-ylsulfonyl)-2-nitrophenyl]-1H-imidazole is O=[N+]([O-])c1cc(S(=O)(=O)c2ncc[nH]2)ccc1-c1ncc[nH]1.
What is the InChIKey of 2-[4-(1H-imidazol-2-ylsulfonyl)-2-nitrophenyl]-1H-imidazole?
The InChIKey is BGALEUBTUQPDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O4S/c18-17(19)10-7-8(22(20,21)12-15-5-6-16-12)1-2-9(10)11-13-3-4-14-11/h1-7H,(H,13,14)(H,15,16).
What are the key properties of 2-[4-(1H-imidazol-2-ylsulfonyl)-2-nitrophenyl]-1H-imidazole?
2-[4-(1H-imidazol-2-ylsulfonyl)-2-nitrophenyl]-1H-imidazole has a molecular weight of 319.30 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-imidazol-2-ylsulfonyl)-2-nitrophenyl]-1H-imidazole is sourced from PubChem (CID 67618442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).