5-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid

C14H12N2O3 — CID 13322234

IUPAC5-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCc1nccn1Cc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C14H12N2O3/c1-9-15-4-5-16(9)8-10-2-3-12-11(6-10)7-13(19-12)14(17)18/h2-7H,8H2,1H3,(H,17,18)
InChIKeyZBQZHJICYVGFEA-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.68
Rot. Bonds3

About 5-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid

5-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 13322234) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID13322234
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name5-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCc1nccn1Cc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C14H12N2O3/c1-9-15-4-5-16(9)8-10-2-3-12-11(6-10)7-13(19-12)14(17)18/h2-7H,8H2,1H3,(H,17,18)
InChIKeyZBQZHJICYVGFEA-UHFFFAOYSA-N
XLogP2.68
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 13322234) is 5-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid is Cc1nccn1Cc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is ZBQZHJICYVGFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-9-15-4-5-16(9)8-10-2-3-12-11(6-10)7-13(19-12)14(17)18/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 5-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
5-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 13322234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).