[(E)-4-amino-4-oxobut-1-enyl]boronic acid

C4H8BNO3 — CID 11137186

IUPAC[(E)-4-amino-4-oxobut-1-enyl]boronic acid
SMILESNC(=O)C/C=C/B(O)O
InChIInChI=1S/C4H8BNO3/c6-4(7)2-1-3-5(8)9/h1,3,8-9H,2H2,(H2,6,7)/b3-1+
InChIKeyMPKKMMGTPVORHT-HNQUOIGGSA-N
MW128.92 g/mol
LogP-1.57
Rot. Bonds3

About [(E)-4-amino-4-oxobut-1-enyl]boronic acid

[(E)-4-amino-4-oxobut-1-enyl]boronic acid (PubChem CID 11137186) has the molecular formula C4H8BNO3 and a molecular weight of 128.92 g/mol. Its IUPAC name is [(E)-4-amino-4-oxobut-1-enyl]boronic acid.

Molecular Properties

Compound Name[(E)-4-amino-4-oxobut-1-enyl]boronic acid
PubChem CID11137186
Molecular FormulaC4H8BNO3
Molecular Weight128.92 g/mol
Exact Mass129.06
IUPAC Name[(E)-4-amino-4-oxobut-1-enyl]boronic acid
SMILESNC(=O)C/C=C/B(O)O
InChIInChI=1S/C4H8BNO3/c6-4(7)2-1-3-5(8)9/h1,3,8-9H,2H2,(H2,6,7)/b3-1+
InChIKeyMPKKMMGTPVORHT-HNQUOIGGSA-N
XLogP-1.57
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.92
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [(E)-4-amino-4-oxobut-1-enyl]boronic acid?
The IUPAC name of [(E)-4-amino-4-oxobut-1-enyl]boronic acid (CID 11137186) is [(E)-4-amino-4-oxobut-1-enyl]boronic acid.
What is the SMILES notation for [(E)-4-amino-4-oxobut-1-enyl]boronic acid?
The canonical SMILES for [(E)-4-amino-4-oxobut-1-enyl]boronic acid is NC(=O)C/C=C/B(O)O.
What is the InChIKey of [(E)-4-amino-4-oxobut-1-enyl]boronic acid?
The InChIKey is MPKKMMGTPVORHT-HNQUOIGGSA-N. The full InChI is InChI=1S/C4H8BNO3/c6-4(7)2-1-3-5(8)9/h1,3,8-9H,2H2,(H2,6,7)/b3-1+.
What are the key properties of [(E)-4-amino-4-oxobut-1-enyl]boronic acid?
[(E)-4-amino-4-oxobut-1-enyl]boronic acid has a molecular weight of 128.92 g/mol, XLogP of -1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-amino-4-oxobut-1-enyl]boronic acid is sourced from PubChem (CID 11137186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).