5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid

C12H13NO4 — CID 142789197

IUPAC5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid
SMILESCN(C)COc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C12H13NO4/c1-13(2)7-16-9-3-4-10-8(5-9)6-11(17-10)12(14)15/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyPFSIDLOOSGCLQC-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.03
Rot. Bonds4

About 5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid

5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid (PubChem CID 142789197) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid
PubChem CID142789197
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid
SMILESCN(C)COc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C12H13NO4/c1-13(2)7-16-9-3-4-10-8(5-9)6-11(17-10)12(14)15/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyPFSIDLOOSGCLQC-UHFFFAOYSA-N
XLogP2.03
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736
5-(2-oxopropoxy)-1-benzofuran-2-carboxylic acid
CID 169229514
5-(methoxymethoxy)-N,N-dimethyl-1-benzofuran-2-carboxamide
CID 175692247
5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
CID 65293465
5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid
CID 70101078
5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid
CID 169480947
5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid
CID 65293801
5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid
CID 13364056
5-pyridin-3-yloxy-1-benzofuran-2-carboxylic acid
CID 13343422
CID 89093866
CID 89093866
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 65293419

Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid (CID 142789197) is 5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid is CN(C)COc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid?
The InChIKey is PFSIDLOOSGCLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-13(2)7-16-9-3-4-10-8(5-9)6-11(17-10)12(14)15/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid?
5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 142789197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).