2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic acid

C11H7FN2O4 — CID 50899252

IUPAC2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic acid
SMILESO=C(O)c1nc(-c2cccc(F)c2)[nH]c1C(=O)O
InChIInChI=1S/C11H7FN2O4/c12-6-3-1-2-5(4-6)9-13-7(10(15)16)8(14-9)11(17)18/h1-4H,(H,13,14)(H,15,16)(H,17,18)
InChIKeyNHZNPJYDBNMLLJ-UHFFFAOYSA-N
MW250.19 g/mol
LogP1.61
Rot. Bonds3

About 2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic acid

2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic acid (PubChem CID 50899252) has the molecular formula C11H7FN2O4 and a molecular weight of 250.19 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic acid
PubChem CID50899252
Molecular FormulaC11H7FN2O4
Molecular Weight250.19 g/mol
Exact Mass250.04
IUPAC Name2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic acid
SMILESO=C(O)c1nc(-c2cccc(F)c2)[nH]c1C(=O)O
InChIInChI=1S/C11H7FN2O4/c12-6-3-1-2-5(4-6)9-13-7(10(15)16)8(14-9)11(17)18/h1-4H,(H,13,14)(H,15,16)(H,17,18)
InChIKeyNHZNPJYDBNMLLJ-UHFFFAOYSA-N
XLogP1.61
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic acid?
The IUPAC name of 2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic acid (CID 50899252) is 2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic acid?
The canonical SMILES for 2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic acid is O=C(O)c1nc(-c2cccc(F)c2)[nH]c1C(=O)O.
What is the InChIKey of 2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic acid?
The InChIKey is NHZNPJYDBNMLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O4/c12-6-3-1-2-5(4-6)9-13-7(10(15)16)8(14-9)11(17)18/h1-4H,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic acid?
2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic acid has a molecular weight of 250.19 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic acid is sourced from PubChem (CID 50899252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).