3-iodopropanoic acid

C3H5IO2 — CID 8856

IUPAC3-iodopropanoic acid
SMILESO=C(O)CCI
InChIInChI=1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
InChIKeyKMRNTNDWADEIIX-UHFFFAOYSA-N
MW199.97 g/mol
LogP0.90
Rot. Bonds2

About 3-iodopropanoic acid

3-iodopropanoic acid (PubChem CID 8856) has the molecular formula C3H5IO2 and a molecular weight of 199.97 g/mol. Its IUPAC name is 3-iodopropanoic acid.

Molecular Properties

Compound Name3-iodopropanoic acid
PubChem CID8856
Molecular FormulaC3H5IO2
Molecular Weight199.97 g/mol
Exact Mass199.93
IUPAC Name3-iodopropanoic acid
SMILESO=C(O)CCI
InChIInChI=1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
InChIKeyKMRNTNDWADEIIX-UHFFFAOYSA-N
XLogP0.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.97
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-iodopropanoic 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

4-Iodobutyric acid
CID 3354774
2-Iodopropanoic acid
CID 150784
3,3-Diiodopropionic acid
CID 18005887
2,2,3-Triiodopropanoic acid
CID 22613268
Water iodoacetate
CID 129669670
3-Fluoro-3-iodopropanoic acid
CID 88576887
2-Fluoro-2-iodopropanoic acid
CID 88990719
(2S)-2-fluoro-3-iodopropanoic acid
CID 163785693
3,3,3-Triiodopropanoic acid
CID 5196315
3-Iodopropanoate
CID 6992607
CID 13322634
CID 13322634
2-Iodo-2-methylpropanoic acid
CID 14143342

Frequently Asked Questions

What is the IUPAC name of 3-iodopropanoic acid?
The IUPAC name of 3-iodopropanoic acid (CID 8856) is 3-iodopropanoic acid.
What is the SMILES notation for 3-iodopropanoic acid?
The canonical SMILES for 3-iodopropanoic acid is O=C(O)CCI.
What is the InChIKey of 3-iodopropanoic acid?
The InChIKey is KMRNTNDWADEIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6).
What are the key properties of 3-iodopropanoic acid?
3-iodopropanoic acid has a molecular weight of 199.97 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodopropanoic acid is sourced from PubChem (CID 8856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).