5-bromo-2-[(3-ethoxy-3-oxopropanoyl)amino]benzoic acid

C12H12BrNO5 — CID 680636

IUPAC5-bromo-2-[(3-ethoxy-3-oxopropanoyl)amino]benzoic acid
SMILESCCOC(=O)CC(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H12BrNO5/c1-2-19-11(16)6-10(15)14-9-4-3-7(13)5-8(9)12(17)18/h3-5H,2,6H2,1H3,(H,14,15)(H,17,18)
InChIKeyHQUFEYAOSDZFFF-UHFFFAOYSA-N
MW330.13 g/mol
LogP2.04
Rot. Bonds5

About 5-bromo-2-[(3-ethoxy-3-oxopropanoyl)amino]benzoic acid

5-bromo-2-[(3-ethoxy-3-oxopropanoyl)amino]benzoic acid (PubChem CID 680636) has the molecular formula C12H12BrNO5 and a molecular weight of 330.13 g/mol. Its IUPAC name is 5-bromo-2-[(3-ethoxy-3-oxopropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(3-ethoxy-3-oxopropanoyl)amino]benzoic acid
PubChem CID680636
Molecular FormulaC12H12BrNO5
Molecular Weight330.13 g/mol
Exact Mass328.99
IUPAC Name5-bromo-2-[(3-ethoxy-3-oxopropanoyl)amino]benzoic acid
SMILESCCOC(=O)CC(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H12BrNO5/c1-2-19-11(16)6-10(15)14-9-4-3-7(13)5-8(9)12(17)18/h3-5H,2,6H2,1H3,(H,14,15)(H,17,18)
InChIKeyHQUFEYAOSDZFFF-UHFFFAOYSA-N
XLogP2.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-ethoxy-3-oxopropanoyl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-[(3-ethoxy-3-oxopropanoyl)amino]benzoic acid (CID 680636) is 5-bromo-2-[(3-ethoxy-3-oxopropanoyl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(3-ethoxy-3-oxopropanoyl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(3-ethoxy-3-oxopropanoyl)amino]benzoic acid is CCOC(=O)CC(=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[(3-ethoxy-3-oxopropanoyl)amino]benzoic acid?
The InChIKey is HQUFEYAOSDZFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO5/c1-2-19-11(16)6-10(15)14-9-4-3-7(13)5-8(9)12(17)18/h3-5H,2,6H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 5-bromo-2-[(3-ethoxy-3-oxopropanoyl)amino]benzoic acid?
5-bromo-2-[(3-ethoxy-3-oxopropanoyl)amino]benzoic acid has a molecular weight of 330.13 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-ethoxy-3-oxopropanoyl)amino]benzoic acid is sourced from PubChem (CID 680636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).