1-methyl-4-nitro-5-(4-nitrophenyl)sulfanylimidazole

C10H8N4O4S — CID 3417211

IUPAC1-methyl-4-nitro-5-(4-nitrophenyl)sulfanylimidazole
SMILESCn1cnc([N+](=O)[O-])c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N4O4S/c1-12-6-11-9(14(17)18)10(12)19-8-4-2-7(3-5-8)13(15)16/h2-6H,1H3
InChIKeyFEFNLMIFMCISIM-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.39
Rot. Bonds4

About 1-methyl-4-nitro-5-(4-nitrophenyl)sulfanylimidazole

1-methyl-4-nitro-5-(4-nitrophenyl)sulfanylimidazole (PubChem CID 3417211) has the molecular formula C10H8N4O4S and a molecular weight of 280.26 g/mol. Its IUPAC name is 1-methyl-4-nitro-5-(4-nitrophenyl)sulfanylimidazole.

Molecular Properties

Compound Name1-methyl-4-nitro-5-(4-nitrophenyl)sulfanylimidazole
PubChem CID3417211
Molecular FormulaC10H8N4O4S
Molecular Weight280.26 g/mol
Exact Mass280.03
IUPAC Name1-methyl-4-nitro-5-(4-nitrophenyl)sulfanylimidazole
SMILESCn1cnc([N+](=O)[O-])c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N4O4S/c1-12-6-11-9(14(17)18)10(12)19-8-4-2-7(3-5-8)13(15)16/h2-6H,1H3
InChIKeyFEFNLMIFMCISIM-UHFFFAOYSA-N
XLogP2.39
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-5-(4-nitrophenyl)sulfanylimidazole?
The IUPAC name of 1-methyl-4-nitro-5-(4-nitrophenyl)sulfanylimidazole (CID 3417211) is 1-methyl-4-nitro-5-(4-nitrophenyl)sulfanylimidazole.
What is the SMILES notation for 1-methyl-4-nitro-5-(4-nitrophenyl)sulfanylimidazole?
The canonical SMILES for 1-methyl-4-nitro-5-(4-nitrophenyl)sulfanylimidazole is Cn1cnc([N+](=O)[O-])c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-4-nitro-5-(4-nitrophenyl)sulfanylimidazole?
The InChIKey is FEFNLMIFMCISIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4S/c1-12-6-11-9(14(17)18)10(12)19-8-4-2-7(3-5-8)13(15)16/h2-6H,1H3.
What are the key properties of 1-methyl-4-nitro-5-(4-nitrophenyl)sulfanylimidazole?
1-methyl-4-nitro-5-(4-nitrophenyl)sulfanylimidazole has a molecular weight of 280.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-5-(4-nitrophenyl)sulfanylimidazole is sourced from PubChem (CID 3417211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).