2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylic acid

C15H13N3O3 — CID 162644691

IUPAC2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylic acid
SMILESC=CCOn1c(-c2cccc(C#N)c2)nc(C)c1C(=O)O
InChIInChI=1S/C15H13N3O3/c1-3-7-21-18-13(15(19)20)10(2)17-14(18)12-6-4-5-11(8-12)9-16/h3-6,8H,1,7H2,2H3,(H,19,20)
InChIKeyCWYPFRHOXUHMNH-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.04
Rot. Bonds5

About 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylic acid

2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylic acid (PubChem CID 162644691) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylic acid
PubChem CID162644691
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylic acid
SMILESC=CCOn1c(-c2cccc(C#N)c2)nc(C)c1C(=O)O
InChIInChI=1S/C15H13N3O3/c1-3-7-21-18-13(15(19)20)10(2)17-14(18)12-6-4-5-11(8-12)9-16/h3-6,8H,1,7H2,2H3,(H,19,20)
InChIKeyCWYPFRHOXUHMNH-UHFFFAOYSA-N
XLogP2.04
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylic acid?
The IUPAC name of 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylic acid (CID 162644691) is 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylic acid?
The canonical SMILES for 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylic acid is C=CCOn1c(-c2cccc(C#N)c2)nc(C)c1C(=O)O.
What is the InChIKey of 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylic acid?
The InChIKey is CWYPFRHOXUHMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-3-7-21-18-13(15(19)20)10(2)17-14(18)12-6-4-5-11(8-12)9-16/h3-6,8H,1,7H2,2H3,(H,19,20).
What are the key properties of 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylic acid?
2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylic acid is sourced from PubChem (CID 162644691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).