2-[2-(2-chlorophenyl)-6-nitrophenyl]sulfanyl-5-nitro-1H-imidazole

C15H9ClN4O4S — CID 151152430

IUPAC2-[2-(2-chlorophenyl)-6-nitrophenyl]sulfanyl-5-nitro-1H-imidazole
SMILESO=[N+]([O-])c1cnc(Sc2c(-c3ccccc3Cl)cccc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C15H9ClN4O4S/c16-11-6-2-1-4-9(11)10-5-3-7-12(19(21)22)14(10)25-15-17-8-13(18-15)20(23)24/h1-8H,(H,17,18)
InChIKeyMYMPPEHISPFZRG-UHFFFAOYSA-N
MW376.78 g/mol
LogP4.70
Rot. Bonds5

About 2-[2-(2-chlorophenyl)-6-nitrophenyl]sulfanyl-5-nitro-1H-imidazole

2-[2-(2-chlorophenyl)-6-nitrophenyl]sulfanyl-5-nitro-1H-imidazole (PubChem CID 151152430) has the molecular formula C15H9ClN4O4S and a molecular weight of 376.78 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-6-nitrophenyl]sulfanyl-5-nitro-1H-imidazole.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-6-nitrophenyl]sulfanyl-5-nitro-1H-imidazole
PubChem CID151152430
Molecular FormulaC15H9ClN4O4S
Molecular Weight376.78 g/mol
Exact Mass376.00
IUPAC Name2-[2-(2-chlorophenyl)-6-nitrophenyl]sulfanyl-5-nitro-1H-imidazole
SMILESO=[N+]([O-])c1cnc(Sc2c(-c3ccccc3Cl)cccc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C15H9ClN4O4S/c16-11-6-2-1-4-9(11)10-5-3-7-12(19(21)22)14(10)25-15-17-8-13(18-15)20(23)24/h1-8H,(H,17,18)
InChIKeyMYMPPEHISPFZRG-UHFFFAOYSA-N
XLogP4.70
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.78
LogP ≤ 54.70
H-Bond Donors ≤ 51
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

5-(2-chloro-6-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 56772708
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
2-(2-chlorophenyl)-4-methyl-5-nitropyridine
CID 166436309
2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene
CID 154253761
2-benzylsulfanyl-1-chloro-3-nitrobenzene
CID 15340168
1-chloro-2-(chloromethoxy)-3-nitrobenzene
CID 107715606
4-chloro-1-(2-chlorophenyl)-2-nitrobenzene
CID 175258433
2-(4-chlorophenyl)sulfanyl-3-nitrophenol
CID 91875640
3,4-dichloro-8-nitroquinoline
CID 19592722
2-chlorophenol;2-nitrophenol
CID 23467444
6-chloro-4-(2-chlorophenyl)-8-methyl-3-nitroquinoline
CID 15035210
4-bromo-1-(2-chlorophenyl)-2-nitrobenzene
CID 147124448

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-6-nitrophenyl]sulfanyl-5-nitro-1H-imidazole?
The IUPAC name of 2-[2-(2-chlorophenyl)-6-nitrophenyl]sulfanyl-5-nitro-1H-imidazole (CID 151152430) is 2-[2-(2-chlorophenyl)-6-nitrophenyl]sulfanyl-5-nitro-1H-imidazole.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-6-nitrophenyl]sulfanyl-5-nitro-1H-imidazole?
The canonical SMILES for 2-[2-(2-chlorophenyl)-6-nitrophenyl]sulfanyl-5-nitro-1H-imidazole is O=[N+]([O-])c1cnc(Sc2c(-c3ccccc3Cl)cccc2[N+](=O)[O-])[nH]1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-6-nitrophenyl]sulfanyl-5-nitro-1H-imidazole?
The InChIKey is MYMPPEHISPFZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O4S/c16-11-6-2-1-4-9(11)10-5-3-7-12(19(21)22)14(10)25-15-17-8-13(18-15)20(23)24/h1-8H,(H,17,18).
What are the key properties of 2-[2-(2-chlorophenyl)-6-nitrophenyl]sulfanyl-5-nitro-1H-imidazole?
2-[2-(2-chlorophenyl)-6-nitrophenyl]sulfanyl-5-nitro-1H-imidazole has a molecular weight of 376.78 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-6-nitrophenyl]sulfanyl-5-nitro-1H-imidazole is sourced from PubChem (CID 151152430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).