6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid

C15H11NO3 — CID 13365788

IUPAC6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(Cc3cccnc3)cc2o1
InChIInChI=1S/C15H11NO3/c17-15(18)14-8-12-4-3-10(7-13(12)19-14)6-11-2-1-5-16-9-11/h1-5,7-9H,6H2,(H,17,18)
InChIKeyHLKMSWAMRABGTM-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.12
Rot. Bonds3

About 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid

6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 13365788) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid
PubChem CID13365788
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(Cc3cccnc3)cc2o1
InChIInChI=1S/C15H11NO3/c17-15(18)14-8-12-4-3-10(7-13(12)19-14)6-11-2-1-5-16-9-11/h1-5,7-9H,6H2,(H,17,18)
InChIKeyHLKMSWAMRABGTM-UHFFFAOYSA-N
XLogP3.12
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate
CID 13365786
5-(pyridin-3-ylmethyl)-1,3-benzodioxol-2-one
CID 13475600
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
5-pyridin-3-yloxy-1-benzofuran-2-carboxylic acid
CID 13343422
4-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 13276723
2-methyl-5-(pyridin-3-ylmethyl)aniline
CID 104736835
5-(1-hydroxy-2-pyridin-3-ylethyl)furan-2-carboxylic acid
CID 106947245
CID 169217611
CID 169217611
3-benzylpyridine;formic acid
CID 174503454
5-methyl-4-(2-pyridin-3-ylethylsulfamoyl)furan-2-carboxylic acid
CID 62804149
2,6-dimethyl-4-[3-(pyridin-3-ylmethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22411382
6-(pyridin-3-ylmethyl)-1H-indazole
CID 174925312

Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid (CID 13365788) is 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2ccc(Cc3cccnc3)cc2o1.
What is the InChIKey of 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is HLKMSWAMRABGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c17-15(18)14-8-12-4-3-10(7-13(12)19-14)6-11-2-1-5-16-9-11/h1-5,7-9H,6H2,(H,17,18).
What are the key properties of 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid?
6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 13365788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).