1-methylsulfonyl-5-nitro-2-[(4-nitrophenoxy)methyl]imidazole

C11H10N4O7S — CID 135207436

IUPAC1-methylsulfonyl-5-nitro-2-[(4-nitrophenoxy)methyl]imidazole
SMILESCS(=O)(=O)n1c([N+](=O)[O-])cnc1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10N4O7S/c1-23(20,21)13-10(12-6-11(13)15(18)19)7-22-9-4-2-8(3-5-9)14(16)17/h2-6H,7H2,1H3
InChIKeyHQBIWZZXVJVCOA-UHFFFAOYSA-N
MW342.29 g/mol
LogP1.09
Rot. Bonds6

About 1-methylsulfonyl-5-nitro-2-[(4-nitrophenoxy)methyl]imidazole

1-methylsulfonyl-5-nitro-2-[(4-nitrophenoxy)methyl]imidazole (PubChem CID 135207436) has the molecular formula C11H10N4O7S and a molecular weight of 342.29 g/mol. Its IUPAC name is 1-methylsulfonyl-5-nitro-2-[(4-nitrophenoxy)methyl]imidazole.

Molecular Properties

Compound Name1-methylsulfonyl-5-nitro-2-[(4-nitrophenoxy)methyl]imidazole
PubChem CID135207436
Molecular FormulaC11H10N4O7S
Molecular Weight342.29 g/mol
Exact Mass342.03
IUPAC Name1-methylsulfonyl-5-nitro-2-[(4-nitrophenoxy)methyl]imidazole
SMILESCS(=O)(=O)n1c([N+](=O)[O-])cnc1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10N4O7S/c1-23(20,21)13-10(12-6-11(13)15(18)19)7-22-9-4-2-8(3-5-9)14(16)17/h2-6H,7H2,1H3
InChIKeyHQBIWZZXVJVCOA-UHFFFAOYSA-N
XLogP1.09
TPSA147.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-methylsulfonyl-5-nitro-2-[(4-nitrophenoxy)methyl]imidazole?
The IUPAC name of 1-methylsulfonyl-5-nitro-2-[(4-nitrophenoxy)methyl]imidazole (CID 135207436) is 1-methylsulfonyl-5-nitro-2-[(4-nitrophenoxy)methyl]imidazole.
What is the SMILES notation for 1-methylsulfonyl-5-nitro-2-[(4-nitrophenoxy)methyl]imidazole?
The canonical SMILES for 1-methylsulfonyl-5-nitro-2-[(4-nitrophenoxy)methyl]imidazole is CS(=O)(=O)n1c([N+](=O)[O-])cnc1COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methylsulfonyl-5-nitro-2-[(4-nitrophenoxy)methyl]imidazole?
The InChIKey is HQBIWZZXVJVCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O7S/c1-23(20,21)13-10(12-6-11(13)15(18)19)7-22-9-4-2-8(3-5-9)14(16)17/h2-6H,7H2,1H3.
What are the key properties of 1-methylsulfonyl-5-nitro-2-[(4-nitrophenoxy)methyl]imidazole?
1-methylsulfonyl-5-nitro-2-[(4-nitrophenoxy)methyl]imidazole has a molecular weight of 342.29 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-5-nitro-2-[(4-nitrophenoxy)methyl]imidazole is sourced from PubChem (CID 135207436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).