1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid

C11H9N3O6S — CID 63343227

IUPAC1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2cnc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9N3O6S/c1-21(19,20)7-2-3-9(10(4-7)14(17)18)13-5-8(11(15)16)12-6-13/h2-6H,1H3,(H,15,16)
InChIKeyYELXNGFEHOJAJX-UHFFFAOYSA-N
MW311.28 g/mol
LogP0.88
Rot. Bonds4

About 1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid

1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid (PubChem CID 63343227) has the molecular formula C11H9N3O6S and a molecular weight of 311.28 g/mol. Its IUPAC name is 1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid
PubChem CID63343227
Molecular FormulaC11H9N3O6S
Molecular Weight311.28 g/mol
Exact Mass311.02
IUPAC Name1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2cnc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9N3O6S/c1-21(19,20)7-2-3-9(10(4-7)14(17)18)13-5-8(11(15)16)12-6-13/h2-6H,1H3,(H,15,16)
InChIKeyYELXNGFEHOJAJX-UHFFFAOYSA-N
XLogP0.88
TPSA132.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
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-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid (CID 63343227) is 1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid is CS(=O)(=O)c1ccc(-n2cnc(C(=O)O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid?
The InChIKey is YELXNGFEHOJAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O6S/c1-21(19,20)7-2-3-9(10(4-7)14(17)18)13-5-8(11(15)16)12-6-13/h2-6H,1H3,(H,15,16).
What are the key properties of 1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid?
1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid has a molecular weight of 311.28 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 63343227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).