3-(2-iodoethenyl)azetidine-1-carboxylic acid

C6H8INO2 — CID 141356643

IUPAC3-(2-iodoethenyl)azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(C=CI)C1
InChIInChI=1S/C6H8INO2/c7-2-1-5-3-8(4-5)6(9)10/h1-2,5H,3-4H2,(H,9,10)
InChIKeyMEXYUURGFDXUKG-UHFFFAOYSA-N
MW253.04 g/mol
LogP1.54
Rot. Bonds1

About 3-(2-iodoethenyl)azetidine-1-carboxylic acid

3-(2-iodoethenyl)azetidine-1-carboxylic acid (PubChem CID 141356643) has the molecular formula C6H8INO2 and a molecular weight of 253.04 g/mol. Its IUPAC name is 3-(2-iodoethenyl)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-iodoethenyl)azetidine-1-carboxylic acid
PubChem CID141356643
Molecular FormulaC6H8INO2
Molecular Weight253.04 g/mol
Exact Mass252.96
IUPAC Name3-(2-iodoethenyl)azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(C=CI)C1
InChIInChI=1S/C6H8INO2/c7-2-1-5-3-8(4-5)6(9)10/h1-2,5H,3-4H2,(H,9,10)
InChIKeyMEXYUURGFDXUKG-UHFFFAOYSA-N
XLogP1.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.04
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2-iodoethenyl)azetidine-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodoethenyl)azetidine-1-carboxylic acid?
The IUPAC name of 3-(2-iodoethenyl)azetidine-1-carboxylic acid (CID 141356643) is 3-(2-iodoethenyl)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(2-iodoethenyl)azetidine-1-carboxylic acid?
The canonical SMILES for 3-(2-iodoethenyl)azetidine-1-carboxylic acid is O=C(O)N1CC(C=CI)C1.
What is the InChIKey of 3-(2-iodoethenyl)azetidine-1-carboxylic acid?
The InChIKey is MEXYUURGFDXUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8INO2/c7-2-1-5-3-8(4-5)6(9)10/h1-2,5H,3-4H2,(H,9,10).
What are the key properties of 3-(2-iodoethenyl)azetidine-1-carboxylic acid?
3-(2-iodoethenyl)azetidine-1-carboxylic acid has a molecular weight of 253.04 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodoethenyl)azetidine-1-carboxylic acid is sourced from PubChem (CID 141356643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).