2-(dimethylamino)ethyl 2,3-diiodopropanoate

C7H13I2NO2 — CID 147574545

IUPAC2-(dimethylamino)ethyl 2,3-diiodopropanoate
SMILESCN(C)CCOC(=O)C(I)CI
InChIInChI=1S/C7H13I2NO2/c1-10(2)3-4-12-7(11)6(9)5-8/h6H,3-5H2,1-2H3
InChIKeyFVFCLQXLNHZGJI-UHFFFAOYSA-N
MW396.99 g/mol
LogP1.33
Rot. Bonds5

About 2-(dimethylamino)ethyl 2,3-diiodopropanoate

2-(dimethylamino)ethyl 2,3-diiodopropanoate (PubChem CID 147574545) has the molecular formula C7H13I2NO2 and a molecular weight of 396.99 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2,3-diiodopropanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2,3-diiodopropanoate
PubChem CID147574545
Molecular FormulaC7H13I2NO2
Molecular Weight396.99 g/mol
Exact Mass396.90
IUPAC Name2-(dimethylamino)ethyl 2,3-diiodopropanoate
SMILESCN(C)CCOC(=O)C(I)CI
InChIInChI=1S/C7H13I2NO2/c1-10(2)3-4-12-7(11)6(9)5-8/h6H,3-5H2,1-2H3
InChIKeyFVFCLQXLNHZGJI-UHFFFAOYSA-N
XLogP1.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.99
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2,3-diiodopropanoate?
The IUPAC name of 2-(dimethylamino)ethyl 2,3-diiodopropanoate (CID 147574545) is 2-(dimethylamino)ethyl 2,3-diiodopropanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2,3-diiodopropanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 2,3-diiodopropanoate is CN(C)CCOC(=O)C(I)CI.
What is the InChIKey of 2-(dimethylamino)ethyl 2,3-diiodopropanoate?
The InChIKey is FVFCLQXLNHZGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13I2NO2/c1-10(2)3-4-12-7(11)6(9)5-8/h6H,3-5H2,1-2H3.
What are the key properties of 2-(dimethylamino)ethyl 2,3-diiodopropanoate?
2-(dimethylamino)ethyl 2,3-diiodopropanoate has a molecular weight of 396.99 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2,3-diiodopropanoate is sourced from PubChem (CID 147574545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).