3-[2-(3-cyano-2-methylpropoxy)phenyl]-5-methylimidazole-4-carboxylic acid

C16H17N3O3 — CID 141405516

IUPAC3-[2-(3-cyano-2-methylpropoxy)phenyl]-5-methylimidazole-4-carboxylic acid
SMILESCc1ncn(-c2ccccc2OCC(C)CC#N)c1C(=O)O
InChIInChI=1S/C16H17N3O3/c1-11(7-8-17)9-22-14-6-4-3-5-13(14)19-10-18-12(2)15(19)16(20)21/h3-6,10-11H,7,9H2,1-2H3,(H,20,21)
InChIKeyGXZMDBVFTOLGLN-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.81
Rot. Bonds6

About 3-[2-(3-cyano-2-methylpropoxy)phenyl]-5-methylimidazole-4-carboxylic acid

3-[2-(3-cyano-2-methylpropoxy)phenyl]-5-methylimidazole-4-carboxylic acid (PubChem CID 141405516) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-[2-(3-cyano-2-methylpropoxy)phenyl]-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-cyano-2-methylpropoxy)phenyl]-5-methylimidazole-4-carboxylic acid
PubChem CID141405516
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name3-[2-(3-cyano-2-methylpropoxy)phenyl]-5-methylimidazole-4-carboxylic acid
SMILESCc1ncn(-c2ccccc2OCC(C)CC#N)c1C(=O)O
InChIInChI=1S/C16H17N3O3/c1-11(7-8-17)9-22-14-6-4-3-5-13(14)19-10-18-12(2)15(19)16(20)21/h3-6,10-11H,7,9H2,1-2H3,(H,20,21)
InChIKeyGXZMDBVFTOLGLN-UHFFFAOYSA-N
XLogP2.81
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(3-cyano-2-methylpropoxy)phenyl]-5-methylimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-cyano-2-methylpropoxy)phenyl]-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-[2-(3-cyano-2-methylpropoxy)phenyl]-5-methylimidazole-4-carboxylic acid (CID 141405516) is 3-[2-(3-cyano-2-methylpropoxy)phenyl]-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-(3-cyano-2-methylpropoxy)phenyl]-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[2-(3-cyano-2-methylpropoxy)phenyl]-5-methylimidazole-4-carboxylic acid is Cc1ncn(-c2ccccc2OCC(C)CC#N)c1C(=O)O.
What is the InChIKey of 3-[2-(3-cyano-2-methylpropoxy)phenyl]-5-methylimidazole-4-carboxylic acid?
The InChIKey is GXZMDBVFTOLGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-11(7-8-17)9-22-14-6-4-3-5-13(14)19-10-18-12(2)15(19)16(20)21/h3-6,10-11H,7,9H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-(3-cyano-2-methylpropoxy)phenyl]-5-methylimidazole-4-carboxylic acid?
3-[2-(3-cyano-2-methylpropoxy)phenyl]-5-methylimidazole-4-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-cyano-2-methylpropoxy)phenyl]-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 141405516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).