3-(2-azidoethylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid

C11H12N4O4 — CID 66188817

IUPAC3-(2-azidoethylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid
SMILES[N-]=[N+]=NCCNC1(C(=O)O)COc2cc(O)ccc21
InChIInChI=1S/C11H12N4O4/c12-15-14-4-3-13-11(10(17)18)6-19-9-5-7(16)1-2-8(9)11/h1-2,5,13,16H,3-4,6H2,(H,17,18)
InChIKeyQTYOEKMHSSDEFR-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.96
Rot. Bonds5

About 3-(2-azidoethylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid

3-(2-azidoethylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid (PubChem CID 66188817) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 3-(2-azidoethylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-azidoethylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid
PubChem CID66188817
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name3-(2-azidoethylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid
SMILES[N-]=[N+]=NCCNC1(C(=O)O)COc2cc(O)ccc21
InChIInChI=1S/C11H12N4O4/c12-15-14-4-3-13-11(10(17)18)6-19-9-5-7(16)1-2-8(9)11/h1-2,5,13,16H,3-4,6H2,(H,17,18)
InChIKeyQTYOEKMHSSDEFR-UHFFFAOYSA-N
XLogP0.96
TPSA127.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-azidoethylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid?
The IUPAC name of 3-(2-azidoethylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid (CID 66188817) is 3-(2-azidoethylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 3-(2-azidoethylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 3-(2-azidoethylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid is [N-]=[N+]=NCCNC1(C(=O)O)COc2cc(O)ccc21.
What is the InChIKey of 3-(2-azidoethylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid?
The InChIKey is QTYOEKMHSSDEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c12-15-14-4-3-13-11(10(17)18)6-19-9-5-7(16)1-2-8(9)11/h1-2,5,13,16H,3-4,6H2,(H,17,18).
What are the key properties of 3-(2-azidoethylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid?
3-(2-azidoethylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azidoethylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 66188817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).