2-[(dimethylamino)methyl]-1-benzofuran-4-carboxylic acid

C12H13NO3 — CID 117172424

IUPAC2-[(dimethylamino)methyl]-1-benzofuran-4-carboxylic acid
SMILESCN(C)Cc1cc2c(C(=O)O)cccc2o1
InChIInChI=1S/C12H13NO3/c1-13(2)7-8-6-10-9(12(14)15)4-3-5-11(10)16-8/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyGXMLBUHPDJROEI-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.19
Rot. Bonds3

About 2-[(dimethylamino)methyl]-1-benzofuran-4-carboxylic acid

2-[(dimethylamino)methyl]-1-benzofuran-4-carboxylic acid (PubChem CID 117172424) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-1-benzofuran-4-carboxylic acid
PubChem CID117172424
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-[(dimethylamino)methyl]-1-benzofuran-4-carboxylic acid
SMILESCN(C)Cc1cc2c(C(=O)O)cccc2o1
InChIInChI=1S/C12H13NO3/c1-13(2)7-8-6-10-9(12(14)15)4-3-5-11(10)16-8/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyGXMLBUHPDJROEI-UHFFFAOYSA-N
XLogP2.19
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-1-benzofuran-4-carboxylic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-1-benzofuran-4-carboxylic acid (CID 117172424) is 2-[(dimethylamino)methyl]-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-1-benzofuran-4-carboxylic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-1-benzofuran-4-carboxylic acid is CN(C)Cc1cc2c(C(=O)O)cccc2o1.
What is the InChIKey of 2-[(dimethylamino)methyl]-1-benzofuran-4-carboxylic acid?
The InChIKey is GXMLBUHPDJROEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-13(2)7-8-6-10-9(12(14)15)4-3-5-11(10)16-8/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(dimethylamino)methyl]-1-benzofuran-4-carboxylic acid?
2-[(dimethylamino)methyl]-1-benzofuran-4-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 117172424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).