5-(imidazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid

C13H10N2O3 — CID 13322231

IUPAC5-(imidazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Cn3ccnc3)ccc2o1
InChIInChI=1S/C13H10N2O3/c16-13(17)12-6-10-5-9(1-2-11(10)18-12)7-15-4-3-14-8-15/h1-6,8H,7H2,(H,16,17)
InChIKeyXVWMKFJWXSGCNR-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.38
Rot. Bonds3

About 5-(imidazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid

5-(imidazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 13322231) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 5-(imidazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(imidazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid
PubChem CID13322231
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name5-(imidazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Cn3ccnc3)ccc2o1
InChIInChI=1S/C13H10N2O3/c16-13(17)12-6-10-5-9(1-2-11(10)18-12)7-15-4-3-14-8-15/h1-6,8H,7H2,(H,16,17)
InChIKeyXVWMKFJWXSGCNR-UHFFFAOYSA-N
XLogP2.38
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(imidazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(imidazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid (CID 13322231) is 5-(imidazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(imidazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(imidazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(Cn3ccnc3)ccc2o1.
What is the InChIKey of 5-(imidazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is XVWMKFJWXSGCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c16-13(17)12-6-10-5-9(1-2-11(10)18-12)7-15-4-3-14-8-15/h1-6,8H,7H2,(H,16,17).
What are the key properties of 5-(imidazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
5-(imidazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 242.23 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(imidazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 13322231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).