1-(3-cyano-4-ethoxyphenyl)imidazole-4-carboxylic acid

C13H11N3O3 — CID 162668816

IUPAC1-(3-cyano-4-ethoxyphenyl)imidazole-4-carboxylic acid
SMILESCCOc1ccc(-n2cnc(C(=O)O)c2)cc1C#N
InChIInChI=1S/C13H11N3O3/c1-2-19-12-4-3-10(5-9(12)6-14)16-7-11(13(17)18)15-8-16/h3-5,7-8H,2H2,1H3,(H,17,18)
InChIKeyOPXHIBWVKUOLAH-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.84
Rot. Bonds4

About 1-(3-cyano-4-ethoxyphenyl)imidazole-4-carboxylic acid

1-(3-cyano-4-ethoxyphenyl)imidazole-4-carboxylic acid (PubChem CID 162668816) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-(3-cyano-4-ethoxyphenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-4-ethoxyphenyl)imidazole-4-carboxylic acid
PubChem CID162668816
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name1-(3-cyano-4-ethoxyphenyl)imidazole-4-carboxylic acid
SMILESCCOc1ccc(-n2cnc(C(=O)O)c2)cc1C#N
InChIInChI=1S/C13H11N3O3/c1-2-19-12-4-3-10(5-9(12)6-14)16-7-11(13(17)18)15-8-16/h3-5,7-8H,2H2,1H3,(H,17,18)
InChIKeyOPXHIBWVKUOLAH-UHFFFAOYSA-N
XLogP1.84
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-ethoxyphenyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(3-cyano-4-ethoxyphenyl)imidazole-4-carboxylic acid (CID 162668816) is 1-(3-cyano-4-ethoxyphenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-4-ethoxyphenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(3-cyano-4-ethoxyphenyl)imidazole-4-carboxylic acid is CCOc1ccc(-n2cnc(C(=O)O)c2)cc1C#N.
What is the InChIKey of 1-(3-cyano-4-ethoxyphenyl)imidazole-4-carboxylic acid?
The InChIKey is OPXHIBWVKUOLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-2-19-12-4-3-10(5-9(12)6-14)16-7-11(13(17)18)15-8-16/h3-5,7-8H,2H2,1H3,(H,17,18).
What are the key properties of 1-(3-cyano-4-ethoxyphenyl)imidazole-4-carboxylic acid?
1-(3-cyano-4-ethoxyphenyl)imidazole-4-carboxylic acid has a molecular weight of 257.25 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-ethoxyphenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 162668816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).