5-(aminomethyl)-4-hydroxy-1-benzofuran-2-carboxylic acid

C10H9NO4 — CID 83820165

IUPAC5-(aminomethyl)-4-hydroxy-1-benzofuran-2-carboxylic acid
SMILESNCc1ccc2oc(C(=O)O)cc2c1O
InChIInChI=1S/C10H9NO4/c11-4-5-1-2-7-6(9(5)12)3-8(15-7)10(13)14/h1-3,12H,4,11H2,(H,13,14)
InChIKeyLKZBXNKPZIROIF-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.30
Rot. Bonds2

About 5-(aminomethyl)-4-hydroxy-1-benzofuran-2-carboxylic acid

5-(aminomethyl)-4-hydroxy-1-benzofuran-2-carboxylic acid (PubChem CID 83820165) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 5-(aminomethyl)-4-hydroxy-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-4-hydroxy-1-benzofuran-2-carboxylic acid
PubChem CID83820165
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name5-(aminomethyl)-4-hydroxy-1-benzofuran-2-carboxylic acid
SMILESNCc1ccc2oc(C(=O)O)cc2c1O
InChIInChI=1S/C10H9NO4/c11-4-5-1-2-7-6(9(5)12)3-8(15-7)10(13)14/h1-3,12H,4,11H2,(H,13,14)
InChIKeyLKZBXNKPZIROIF-UHFFFAOYSA-N
XLogP1.30
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-4-hydroxy-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-4-hydroxy-1-benzofuran-2-carboxylic acid (CID 83820165) is 5-(aminomethyl)-4-hydroxy-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-4-hydroxy-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-4-hydroxy-1-benzofuran-2-carboxylic acid is NCc1ccc2oc(C(=O)O)cc2c1O.
What is the InChIKey of 5-(aminomethyl)-4-hydroxy-1-benzofuran-2-carboxylic acid?
The InChIKey is LKZBXNKPZIROIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c11-4-5-1-2-7-6(9(5)12)3-8(15-7)10(13)14/h1-3,12H,4,11H2,(H,13,14).
What are the key properties of 5-(aminomethyl)-4-hydroxy-1-benzofuran-2-carboxylic acid?
5-(aminomethyl)-4-hydroxy-1-benzofuran-2-carboxylic acid has a molecular weight of 207.19 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-4-hydroxy-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 83820165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).