(3-iodooxy-3-oxopropanoyl)oxyboronic acid

C3H4BIO6 — CID 174913942

IUPAC(3-iodooxy-3-oxopropanoyl)oxyboronic acid
SMILESO=C(CC(=O)OB(O)O)OI
InChIInChI=1S/C3H4BIO6/c5-11-3(7)1-2(6)10-4(8)9/h8-9H,1H2
InChIKeyFBPDTNYQJNKZFS-UHFFFAOYSA-N
MW273.77 g/mol
LogP-1.22
Rot. Bonds3

About (3-iodooxy-3-oxopropanoyl)oxyboronic acid

(3-iodooxy-3-oxopropanoyl)oxyboronic acid (PubChem CID 174913942) has the molecular formula C3H4BIO6 and a molecular weight of 273.77 g/mol. Its IUPAC name is (3-iodooxy-3-oxopropanoyl)oxyboronic acid.

Molecular Properties

Compound Name(3-iodooxy-3-oxopropanoyl)oxyboronic acid
PubChem CID174913942
Molecular FormulaC3H4BIO6
Molecular Weight273.77 g/mol
Exact Mass273.91
IUPAC Name(3-iodooxy-3-oxopropanoyl)oxyboronic acid
SMILESO=C(CC(=O)OB(O)O)OI
InChIInChI=1S/C3H4BIO6/c5-11-3(7)1-2(6)10-4(8)9/h8-9H,1H2
InChIKeyFBPDTNYQJNKZFS-UHFFFAOYSA-N
XLogP-1.22
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.77
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-iodooxy-3-oxopropanoyl)oxyboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decanoyloxyboronic acid
CID 174927421
2-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 87318020
copper;octadecanoyloxyboronic acid
CID 175224071
iodo 3-iodopropanoate
CID 57144880
iodo 2-sulfanylacetate
CID 88672332
dodecanoyloxyboronic acid;bis(propane-1,2,3-triol)
CID 88657156
1-O-(2-hydroxyethyl) 4-O-iodo butanedioate
CID 126722615
CID 87726616
CID 87726616
bis(acetyloxymethyl) propanedioate
CID 59124845
potassium;2-boronooxy-2-oxoacetic acid;hydride
CID 174711104
bis(bromomethyl) propanedioate
CID 159444620
lithium;1-O-difluorooxyboranyl 3-O-fluoro propanedioate;hydride
CID 175001706

Frequently Asked Questions

What is the IUPAC name of (3-iodooxy-3-oxopropanoyl)oxyboronic acid?
The IUPAC name of (3-iodooxy-3-oxopropanoyl)oxyboronic acid (CID 174913942) is (3-iodooxy-3-oxopropanoyl)oxyboronic acid.
What is the SMILES notation for (3-iodooxy-3-oxopropanoyl)oxyboronic acid?
The canonical SMILES for (3-iodooxy-3-oxopropanoyl)oxyboronic acid is O=C(CC(=O)OB(O)O)OI.
What is the InChIKey of (3-iodooxy-3-oxopropanoyl)oxyboronic acid?
The InChIKey is FBPDTNYQJNKZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BIO6/c5-11-3(7)1-2(6)10-4(8)9/h8-9H,1H2.
What are the key properties of (3-iodooxy-3-oxopropanoyl)oxyboronic acid?
(3-iodooxy-3-oxopropanoyl)oxyboronic acid has a molecular weight of 273.77 g/mol, XLogP of -1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodooxy-3-oxopropanoyl)oxyboronic acid is sourced from PubChem (CID 174913942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).