5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid

C14H13N3O3 — CID 162676077

IUPAC5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-c2cnc(C(=O)O)[nH]2)cc1C#N
InChIInChI=1S/C14H13N3O3/c1-8(2)20-12-4-3-9(5-10(12)6-15)11-7-16-13(17-11)14(18)19/h3-5,7-8H,1-2H3,(H,16,17)(H,18,19)
InChIKeyXVIRJWZPFCCAGB-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.43
Rot. Bonds4

About 5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid

5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid (PubChem CID 162676077) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid
PubChem CID162676077
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-c2cnc(C(=O)O)[nH]2)cc1C#N
InChIInChI=1S/C14H13N3O3/c1-8(2)20-12-4-3-9(5-10(12)6-15)11-7-16-13(17-11)14(18)19/h3-5,7-8H,1-2H3,(H,16,17)(H,18,19)
InChIKeyXVIRJWZPFCCAGB-UHFFFAOYSA-N
XLogP2.43
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid?
The IUPAC name of 5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid (CID 162676077) is 5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid.
What is the SMILES notation for 5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid?
The canonical SMILES for 5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid is CC(C)Oc1ccc(-c2cnc(C(=O)O)[nH]2)cc1C#N.
What is the InChIKey of 5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid?
The InChIKey is XVIRJWZPFCCAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-8(2)20-12-4-3-9(5-10(12)6-15)11-7-16-13(17-11)14(18)19/h3-5,7-8H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid?
5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid is sourced from PubChem (CID 162676077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).