4-[(7-bromo-1-benzofuran-2-carbonyl)amino]-2-hydroxybutanoic acid

C13H12BrNO5 — CID 107832339

IUPAC4-[(7-bromo-1-benzofuran-2-carbonyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1cc2cccc(Br)c2o1
InChIInChI=1S/C13H12BrNO5/c14-8-3-1-2-7-6-10(20-11(7)8)12(17)15-5-4-9(16)13(18)19/h1-3,6,9,16H,4-5H2,(H,15,17)(H,18,19)
InChIKeyMWNLYKXAYKJRPY-UHFFFAOYSA-N
MW342.15 g/mol
LogP1.76
Rot. Bonds5

About 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]-2-hydroxybutanoic acid

4-[(7-bromo-1-benzofuran-2-carbonyl)amino]-2-hydroxybutanoic acid (PubChem CID 107832339) has the molecular formula C13H12BrNO5 and a molecular weight of 342.15 g/mol. Its IUPAC name is 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(7-bromo-1-benzofuran-2-carbonyl)amino]-2-hydroxybutanoic acid
PubChem CID107832339
Molecular FormulaC13H12BrNO5
Molecular Weight342.15 g/mol
Exact Mass340.99
IUPAC Name4-[(7-bromo-1-benzofuran-2-carbonyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1cc2cccc(Br)c2o1
InChIInChI=1S/C13H12BrNO5/c14-8-3-1-2-7-6-10(20-11(7)8)12(17)15-5-4-9(16)13(18)19/h1-3,6,9,16H,4-5H2,(H,15,17)(H,18,19)
InChIKeyMWNLYKXAYKJRPY-UHFFFAOYSA-N
XLogP1.76
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-7-bromo-1-benzofuran-2-carboxamide
CID 38885383
2-[2-[(7-bromo-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid
CID 79457540
7-bromo-N-[2-(propylamino)ethyl]-1-benzofuran-2-carboxamide
CID 55100770
7-bromo-N-[2-(cyclopropylamino)ethyl]-1-benzofuran-2-carboxamide
CID 62663828
7-bromo-N-(3-methyl-2-propan-2-ylbutyl)-1-benzofuran-2-carboxamide
CID 102914484
2-[(7-bromo-1-benzofuran-2-carbonyl)amino]pentanoic acid
CID 61389922
7-bromo-N-[2-(3-fluorophenyl)ethyl]-1-benzofuran-2-carboxamide
CID 38930964
7-bromo-N-[2-(2-methoxyethylamino)ethyl]-1-benzofuran-2-carboxamide
CID 82993657
7-bromo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzofuran-2-carboxamide
CID 47031357
N-[(4-aminophenyl)methyl]-7-bromo-1-benzofuran-2-carboxamide
CID 116650020
(2S)-2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-3-methylbutanoic acid
CID 61389773
7-chloro-N-(3-hydroxybutyl)-1-benzofuran-2-carboxamide
CID 111970426

Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]-2-hydroxybutanoic acid (CID 107832339) is 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]-2-hydroxybutanoic acid is O=C(NCCC(O)C(=O)O)c1cc2cccc(Br)c2o1.
What is the InChIKey of 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]-2-hydroxybutanoic acid?
The InChIKey is MWNLYKXAYKJRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO5/c14-8-3-1-2-7-6-10(20-11(7)8)12(17)15-5-4-9(16)13(18)19/h1-3,6,9,16H,4-5H2,(H,15,17)(H,18,19).
What are the key properties of 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]-2-hydroxybutanoic acid?
4-[(7-bromo-1-benzofuran-2-carbonyl)amino]-2-hydroxybutanoic acid has a molecular weight of 342.15 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107832339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).