4-(5-bromo-2-hydroxyanilino)-4-oxobutanoic acid

C10H10BrNO4 — CID 23822639

IUPAC4-(5-bromo-2-hydroxyanilino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cc(Br)ccc1O
InChIInChI=1S/C10H10BrNO4/c11-6-1-2-8(13)7(5-6)12-9(14)3-4-10(15)16/h1-2,5,13H,3-4H2,(H,12,14)(H,15,16)
InChIKeyKKGPZKAEKHJCHV-UHFFFAOYSA-N
MW288.10 g/mol
LogP1.96
Rot. Bonds4

About 4-(5-bromo-2-hydroxyanilino)-4-oxobutanoic acid

4-(5-bromo-2-hydroxyanilino)-4-oxobutanoic acid (PubChem CID 23822639) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is 4-(5-bromo-2-hydroxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-bromo-2-hydroxyanilino)-4-oxobutanoic acid
PubChem CID23822639
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Name4-(5-bromo-2-hydroxyanilino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cc(Br)ccc1O
InChIInChI=1S/C10H10BrNO4/c11-6-1-2-8(13)7(5-6)12-9(14)3-4-10(15)16/h1-2,5,13H,3-4H2,(H,12,14)(H,15,16)
InChIKeyKKGPZKAEKHJCHV-UHFFFAOYSA-N
XLogP1.96
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-(5-bromo-2-hydroxyphenyl)-4-methylpentanamide
CID 82688311
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
4-amino-N-(5-bromo-2-hydroxyphenyl)-3-hydroxybutanamide
CID 167793824
4-(2-bromoanilino)-4-oxobutanoic acid
CID 744789
N'-hydroxy-N-(2-hydroxy-5-methylphenyl)butanediamide
CID 87750237
3-(2,4-dibromoanilino)-3-oxopropanoic acid
CID 62230789
2-amino-4-bromophenol;N-(5-bromo-2-hydroxyphenyl)acetamide
CID 121267638
N-(5-bromo-2-methylphenyl)butanamide
CID 43806329
3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid
CID 108730221
1-bromo-N-(5-bromo-2-hydroxyphenyl)cyclobutane-1-carboxamide
CID 169189607
N-(5-bromo-2-fluorophenyl)butanamide
CID 63938679
4-chloro-N-(2,5-dibromophenyl)butanamide
CID 63307782

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-hydroxyanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(5-bromo-2-hydroxyanilino)-4-oxobutanoic acid (CID 23822639) is 4-(5-bromo-2-hydroxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-bromo-2-hydroxyanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(5-bromo-2-hydroxyanilino)-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cc(Br)ccc1O.
What is the InChIKey of 4-(5-bromo-2-hydroxyanilino)-4-oxobutanoic acid?
The InChIKey is KKGPZKAEKHJCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4/c11-6-1-2-8(13)7(5-6)12-9(14)3-4-10(15)16/h1-2,5,13H,3-4H2,(H,12,14)(H,15,16).
What are the key properties of 4-(5-bromo-2-hydroxyanilino)-4-oxobutanoic acid?
4-(5-bromo-2-hydroxyanilino)-4-oxobutanoic acid has a molecular weight of 288.10 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-hydroxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 23822639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).