1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]imidazole-4-carboxylic acid

C16H17N3O3 — CID 162652314

IUPAC1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]imidazole-4-carboxylic acid
SMILESCC(C)(C)COc1ccc(-n2cnc(C(=O)O)c2)cc1C#N
InChIInChI=1S/C16H17N3O3/c1-16(2,3)9-22-14-5-4-12(6-11(14)7-17)19-8-13(15(20)21)18-10-19/h4-6,8,10H,9H2,1-3H3,(H,20,21)
InChIKeyOCOLDGOJPVLYFD-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.87
Rot. Bonds4

About 1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]imidazole-4-carboxylic acid

1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]imidazole-4-carboxylic acid (PubChem CID 162652314) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]imidazole-4-carboxylic acid
PubChem CID162652314
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]imidazole-4-carboxylic acid
SMILESCC(C)(C)COc1ccc(-n2cnc(C(=O)O)c2)cc1C#N
InChIInChI=1S/C16H17N3O3/c1-16(2,3)9-22-14-5-4-12(6-11(14)7-17)19-8-13(15(20)21)18-10-19/h4-6,8,10H,9H2,1-3H3,(H,20,21)
InChIKeyOCOLDGOJPVLYFD-UHFFFAOYSA-N
XLogP2.87
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.87
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-(2,2-dimethylpropoxy)phenyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]imidazole-4-carboxylic acid (CID 162652314) is 1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]imidazole-4-carboxylic acid is CC(C)(C)COc1ccc(-n2cnc(C(=O)O)c2)cc1C#N.
What is the InChIKey of 1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]imidazole-4-carboxylic acid?
The InChIKey is OCOLDGOJPVLYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-16(2,3)9-22-14-5-4-12(6-11(14)7-17)19-8-13(15(20)21)18-10-19/h4-6,8,10H,9H2,1-3H3,(H,20,21).
What are the key properties of 1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]imidazole-4-carboxylic acid?
1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]imidazole-4-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.87, 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-(2,2-dimethylpropoxy)phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 162652314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).