4-amino-3-(4-bromophenyl)-4-oxobutanoic acid

C10H10BrNO3 — CID 68836050

IUPAC4-amino-3-(4-bromophenyl)-4-oxobutanoic acid
SMILESNC(=O)C(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO3/c11-7-3-1-6(2-4-7)8(10(12)15)5-9(13)14/h1-4,8H,5H2,(H2,12,15)(H,13,14)
InChIKeyUCEBJCGUQWEZBF-UHFFFAOYSA-N
MW272.10 g/mol
LogP1.49
Rot. Bonds4

About 4-amino-3-(4-bromophenyl)-4-oxobutanoic acid

4-amino-3-(4-bromophenyl)-4-oxobutanoic acid (PubChem CID 68836050) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 4-amino-3-(4-bromophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-(4-bromophenyl)-4-oxobutanoic acid
PubChem CID68836050
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name4-amino-3-(4-bromophenyl)-4-oxobutanoic acid
SMILESNC(=O)C(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO3/c11-7-3-1-6(2-4-7)8(10(12)15)5-9(13)14/h1-4,8H,5H2,(H2,12,15)(H,13,14)
InChIKeyUCEBJCGUQWEZBF-UHFFFAOYSA-N
XLogP1.49
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-bromophenyl)-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-(4-bromophenyl)-4-oxobutanoic acid (CID 68836050) is 4-amino-3-(4-bromophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-(4-bromophenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-(4-bromophenyl)-4-oxobutanoic acid is NC(=O)C(CC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 4-amino-3-(4-bromophenyl)-4-oxobutanoic acid?
The InChIKey is UCEBJCGUQWEZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c11-7-3-1-6(2-4-7)8(10(12)15)5-9(13)14/h1-4,8H,5H2,(H2,12,15)(H,13,14).
What are the key properties of 4-amino-3-(4-bromophenyl)-4-oxobutanoic acid?
4-amino-3-(4-bromophenyl)-4-oxobutanoic acid has a molecular weight of 272.10 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-bromophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 68836050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).