2-methyl-4-methylsulfonyl-5-nitro-1H-imidazole

C5H7N3O4S — CID 136935010

IUPAC2-methyl-4-methylsulfonyl-5-nitro-1H-imidazole
SMILESCc1nc(S(C)(=O)=O)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C5H7N3O4S/c1-3-6-4(8(9)10)5(7-3)13(2,11)12/h1-2H3,(H,6,7)
InChIKeyNLLFQCABKXCNNS-UHFFFAOYSA-N
MW205.19 g/mol
LogP0.03
Rot. Bonds2

About 2-methyl-4-methylsulfonyl-5-nitro-1H-imidazole

2-methyl-4-methylsulfonyl-5-nitro-1H-imidazole (PubChem CID 136935010) has the molecular formula C5H7N3O4S and a molecular weight of 205.19 g/mol. Its IUPAC name is 2-methyl-4-methylsulfonyl-5-nitro-1H-imidazole.

Molecular Properties

Compound Name2-methyl-4-methylsulfonyl-5-nitro-1H-imidazole
PubChem CID136935010
Molecular FormulaC5H7N3O4S
Molecular Weight205.19 g/mol
Exact Mass205.02
IUPAC Name2-methyl-4-methylsulfonyl-5-nitro-1H-imidazole
SMILESCc1nc(S(C)(=O)=O)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C5H7N3O4S/c1-3-6-4(8(9)10)5(7-3)13(2,11)12/h1-2H3,(H,6,7)
InChIKeyNLLFQCABKXCNNS-UHFFFAOYSA-N
XLogP0.03
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 50.03
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfonyl-5-nitro-1H-imidazole?
The IUPAC name of 2-methyl-4-methylsulfonyl-5-nitro-1H-imidazole (CID 136935010) is 2-methyl-4-methylsulfonyl-5-nitro-1H-imidazole.
What is the SMILES notation for 2-methyl-4-methylsulfonyl-5-nitro-1H-imidazole?
The canonical SMILES for 2-methyl-4-methylsulfonyl-5-nitro-1H-imidazole is Cc1nc(S(C)(=O)=O)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-methyl-4-methylsulfonyl-5-nitro-1H-imidazole?
The InChIKey is NLLFQCABKXCNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O4S/c1-3-6-4(8(9)10)5(7-3)13(2,11)12/h1-2H3,(H,6,7).
What are the key properties of 2-methyl-4-methylsulfonyl-5-nitro-1H-imidazole?
2-methyl-4-methylsulfonyl-5-nitro-1H-imidazole has a molecular weight of 205.19 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfonyl-5-nitro-1H-imidazole is sourced from PubChem (CID 136935010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).