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

C16H17N3O4 — CID 71539045

IUPAC2-[3-cyano-4-(2-methylpropoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCc1nc(-c2ccc(OCC(C)C)c(C#N)c2)n(O)c1C(=O)O
InChIInChI=1S/C16H17N3O4/c1-9(2)8-23-13-5-4-11(6-12(13)7-17)15-18-10(3)14(16(20)21)19(15)22/h4-6,9,22H,8H2,1-3H3,(H,20,21)
InChIKeyCPOMCEOZAYIXGC-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.70
Rot. Bonds5

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

2-[3-cyano-4-(2-methylpropoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid (PubChem CID 71539045) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[3-cyano-4-(2-methylpropoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(2-methylpropoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid
PubChem CID71539045
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name2-[3-cyano-4-(2-methylpropoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCc1nc(-c2ccc(OCC(C)C)c(C#N)c2)n(O)c1C(=O)O
InChIInChI=1S/C16H17N3O4/c1-9(2)8-23-13-5-4-11(6-12(13)7-17)15-18-10(3)14(16(20)21)19(15)22/h4-6,9,22H,8H2,1-3H3,(H,20,21)
InChIKeyCPOMCEOZAYIXGC-UHFFFAOYSA-N
XLogP2.70
TPSA108.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid (CID 71539045) is 2-[3-cyano-4-(2-methylpropoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid is Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)n(O)c1C(=O)O.
What is the InChIKey of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The InChIKey is CPOMCEOZAYIXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-9(2)8-23-13-5-4-11(6-12(13)7-17)15-18-10(3)14(16(20)21)19(15)22/h4-6,9,22H,8H2,1-3H3,(H,20,21).
What are the key properties of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid?
2-[3-cyano-4-(2-methylpropoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 71539045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).