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

C13H17NO4 — CID 54908414

IUPAC3-(butan-2-ylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid
SMILESCCC(C)NC1(C(=O)O)COc2cc(O)ccc21
InChIInChI=1S/C13H17NO4/c1-3-8(2)14-13(12(16)17)7-18-11-6-9(15)4-5-10(11)13/h4-6,8,14-15H,3,7H2,1-2H3,(H,16,17)
InChIKeyIRXYJJMMGMWWRX-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.45
Rot. Bonds4

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

3-(butan-2-ylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid (PubChem CID 54908414) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name3-(butan-2-ylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid
PubChem CID54908414
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(butan-2-ylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid
SMILESCCC(C)NC1(C(=O)O)COc2cc(O)ccc21
InChIInChI=1S/C13H17NO4/c1-3-8(2)14-13(12(16)17)7-18-11-6-9(15)4-5-10(11)13/h4-6,8,14-15H,3,7H2,1-2H3,(H,16,17)
InChIKeyIRXYJJMMGMWWRX-UHFFFAOYSA-N
XLogP1.45
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid?
The IUPAC name of 3-(butan-2-ylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid (CID 54908414) is 3-(butan-2-ylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 3-(butan-2-ylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 3-(butan-2-ylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid is CCC(C)NC1(C(=O)O)COc2cc(O)ccc21.
What is the InChIKey of 3-(butan-2-ylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid?
The InChIKey is IRXYJJMMGMWWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-8(2)14-13(12(16)17)7-18-11-6-9(15)4-5-10(11)13/h4-6,8,14-15H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(butan-2-ylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid?
3-(butan-2-ylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-6-hydroxy-2H-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 54908414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).