iodomethyl prop-2-ynoate

C4H3IO2 — CID 89038974

IUPACiodomethyl prop-2-ynoate
SMILESC#CC(=O)OCI
InChIInChI=1S/C4H3IO2/c1-2-4(6)7-3-5/h1H,3H2
InChIKeyBYKWKAMMDSXNRO-UHFFFAOYSA-N
MW209.97 g/mol
LogP0.56
Rot. Bonds1

About iodomethyl prop-2-ynoate

iodomethyl prop-2-ynoate (PubChem CID 89038974) has the molecular formula C4H3IO2 and a molecular weight of 209.97 g/mol. Its IUPAC name is iodomethyl prop-2-ynoate.

Molecular Properties

Compound Nameiodomethyl prop-2-ynoate
PubChem CID89038974
Molecular FormulaC4H3IO2
Molecular Weight209.97 g/mol
Exact Mass209.92
IUPAC Nameiodomethyl prop-2-ynoate
SMILESC#CC(=O)OCI
InChIInChI=1S/C4H3IO2/c1-2-4(6)7-3-5/h1H,3H2
InChIKeyBYKWKAMMDSXNRO-UHFFFAOYSA-N
XLogP0.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.97
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl prop-2-ynoate
CID 12182
2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 132554863
6-prop-2-ynoyloxyhexyl prop-2-ynoate
CID 26794654
2-[2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 3761786
2-bromoethyl prop-2-ynoate
CID 13117531
(2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate
CID 10976681
ethyl prop-2-ynoate;propanoic acid
CID 175189820
[(3S)-3-methylpentyl] prop-2-ynoate
CID 101053200
4-prop-2-ynoyloxybutanoic acid
CID 138460140
ethane;3-ethylhexane;ethyl prop-2-ynoate
CID 155684884
[(4S)-4-methylhexyl] prop-2-ynoate
CID 101018981
2-cyclopentylethyl prop-2-ynoate
CID 154203049

Frequently Asked Questions

What is the IUPAC name of iodomethyl prop-2-ynoate?
The IUPAC name of iodomethyl prop-2-ynoate (CID 89038974) is iodomethyl prop-2-ynoate.
What is the SMILES notation for iodomethyl prop-2-ynoate?
The canonical SMILES for iodomethyl prop-2-ynoate is C#CC(=O)OCI.
What is the InChIKey of iodomethyl prop-2-ynoate?
The InChIKey is BYKWKAMMDSXNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3IO2/c1-2-4(6)7-3-5/h1H,3H2.
What are the key properties of iodomethyl prop-2-ynoate?
iodomethyl prop-2-ynoate has a molecular weight of 209.97 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl prop-2-ynoate is sourced from PubChem (CID 89038974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).