4-(4-boronoanilino)-4-oxobutanoic acid

C10H12BNO5 — CID 2769393

IUPAC4-(4-boronoanilino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(B(O)O)cc1
InChIInChI=1S/C10H12BNO5/c13-9(5-6-10(14)15)12-8-3-1-7(2-4-8)11(16)17/h1-4,16-17H,5-6H2,(H,12,13)(H,14,15)
InChIKeyVYUCUZOJUHAJLU-UHFFFAOYSA-N
MW237.02 g/mol
LogP-0.83
Rot. Bonds5

About 4-(4-boronoanilino)-4-oxobutanoic acid

4-(4-boronoanilino)-4-oxobutanoic acid (PubChem CID 2769393) has the molecular formula C10H12BNO5 and a molecular weight of 237.02 g/mol. Its IUPAC name is 4-(4-boronoanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-boronoanilino)-4-oxobutanoic acid
PubChem CID2769393
Molecular FormulaC10H12BNO5
Molecular Weight237.02 g/mol
Exact Mass237.08
IUPAC Name4-(4-boronoanilino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(B(O)O)cc1
InChIInChI=1S/C10H12BNO5/c13-9(5-6-10(14)15)12-8-3-1-7(2-4-8)11(16)17/h1-4,16-17H,5-6H2,(H,12,13)(H,14,15)
InChIKeyVYUCUZOJUHAJLU-UHFFFAOYSA-N
XLogP-0.83
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.02
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-boronoanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-boronoanilino)-4-oxobutanoic acid (CID 2769393) is 4-(4-boronoanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-boronoanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-boronoanilino)-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(B(O)O)cc1.
What is the InChIKey of 4-(4-boronoanilino)-4-oxobutanoic acid?
The InChIKey is VYUCUZOJUHAJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO5/c13-9(5-6-10(14)15)12-8-3-1-7(2-4-8)11(16)17/h1-4,16-17H,5-6H2,(H,12,13)(H,14,15).
What are the key properties of 4-(4-boronoanilino)-4-oxobutanoic acid?
4-(4-boronoanilino)-4-oxobutanoic acid has a molecular weight of 237.02 g/mol, XLogP of -0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-boronoanilino)-4-oxobutanoic acid is sourced from PubChem (CID 2769393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).