2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid

C15H15N3O4 — CID 170161093

IUPAC2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid
SMILESCc1nc(-c2cccc(C#N)c2)n(OCCCO)c1C(=O)O
InChIInChI=1S/C15H15N3O4/c1-10-13(15(20)21)18(22-7-3-6-19)14(17-10)12-5-2-4-11(8-12)9-16/h2,4-5,8,19H,3,6-7H2,1H3,(H,20,21)
InChIKeyCQVHSZAJODHRFP-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.24
Rot. Bonds6

About 2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid

2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid (PubChem CID 170161093) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid
PubChem CID170161093
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid
SMILESCc1nc(-c2cccc(C#N)c2)n(OCCCO)c1C(=O)O
InChIInChI=1S/C15H15N3O4/c1-10-13(15(20)21)18(22-7-3-6-19)14(17-10)12-5-2-4-11(8-12)9-16/h2,4-5,8,19H,3,6-7H2,1H3,(H,20,21)
InChIKeyCQVHSZAJODHRFP-UHFFFAOYSA-N
XLogP1.24
TPSA108.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid (CID 170161093) is 2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid is Cc1nc(-c2cccc(C#N)c2)n(OCCCO)c1C(=O)O.
What is the InChIKey of 2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid?
The InChIKey is CQVHSZAJODHRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-10-13(15(20)21)18(22-7-3-6-19)14(17-10)12-5-2-4-11(8-12)9-16/h2,4-5,8,19H,3,6-7H2,1H3,(H,20,21).
What are the key properties of 2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid?
2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 170161093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).