deuterio 2-iodoprop-2-enoate

C3H3IO2 — CID 91016029

IUPACdeuterio 2-iodoprop-2-enoate
SMILES[2H]OC(=O)C(=C)I
InChIInChI=1S/C3H3IO2/c1-2(4)3(5)6/h1H2,(H,5,6)/i/hD
InChIKeyWRURXXGRTHXSIY-DYCDLGHISA-N
MW198.97 g/mol
LogP1.02
Rot. Bonds1

About deuterio 2-iodoprop-2-enoate

deuterio 2-iodoprop-2-enoate (PubChem CID 91016029) has the molecular formula C3H3IO2 and a molecular weight of 198.97 g/mol. Its IUPAC name is deuterio 2-iodoprop-2-enoate.

Molecular Properties

Compound Namedeuterio 2-iodoprop-2-enoate
PubChem CID91016029
Molecular FormulaC3H3IO2
Molecular Weight198.97 g/mol
Exact Mass198.92
IUPAC Namedeuterio 2-iodoprop-2-enoate
SMILES[2H]OC(=O)C(=C)I
InChIInChI=1S/C3H3IO2/c1-2(4)3(5)6/h1H2,(H,5,6)/i/hD
InChIKeyWRURXXGRTHXSIY-DYCDLGHISA-N
XLogP1.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.97
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze deuterio 2-iodoprop-2-enoate 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 deuterio 2-iodoprop-2-enoate?
The IUPAC name of deuterio 2-iodoprop-2-enoate (CID 91016029) is deuterio 2-iodoprop-2-enoate.
What is the SMILES notation for deuterio 2-iodoprop-2-enoate?
The canonical SMILES for deuterio 2-iodoprop-2-enoate is [2H]OC(=O)C(=C)I.
What is the InChIKey of deuterio 2-iodoprop-2-enoate?
The InChIKey is WRURXXGRTHXSIY-DYCDLGHISA-N. The full InChI is InChI=1S/C3H3IO2/c1-2(4)3(5)6/h1H2,(H,5,6)/i/hD.
What are the key properties of deuterio 2-iodoprop-2-enoate?
deuterio 2-iodoprop-2-enoate has a molecular weight of 198.97 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio 2-iodoprop-2-enoate is sourced from PubChem (CID 91016029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).