iodoethyne;prop-2-ynoic acid

C5H3IO2 — CID 159080639

IUPACiodoethyne;prop-2-ynoic acid
SMILESC#CC(=O)O.C#CI
InChIInChI=1S/C3H2O2.C2HI/c1-2-3(4)5;1-2-3/h1H,(H,4,5);1H
InChIKeyKAUQWUAPTODYFR-UHFFFAOYSA-N
MW221.98 g/mol
LogP0.72
Rot. Bonds

About iodoethyne;prop-2-ynoic acid

iodoethyne;prop-2-ynoic acid (PubChem CID 159080639) has the molecular formula C5H3IO2 and a molecular weight of 221.98 g/mol. Its IUPAC name is iodoethyne;prop-2-ynoic acid.

Molecular Properties

Compound Nameiodoethyne;prop-2-ynoic acid
PubChem CID159080639
Molecular FormulaC5H3IO2
Molecular Weight221.98 g/mol
Exact Mass221.92
IUPAC Nameiodoethyne;prop-2-ynoic acid
SMILESC#CC(=O)O.C#CI
InChIInChI=1S/C3H2O2.C2HI/c1-2-3(4)5;1-2-3/h1H,(H,4,5);1H
InChIKeyKAUQWUAPTODYFR-UHFFFAOYSA-N
XLogP0.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.98
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodoethyne;prop-2-ynoic acid?
The IUPAC name of iodoethyne;prop-2-ynoic acid (CID 159080639) is iodoethyne;prop-2-ynoic acid.
What is the SMILES notation for iodoethyne;prop-2-ynoic acid?
The canonical SMILES for iodoethyne;prop-2-ynoic acid is C#CC(=O)O.C#CI.
What is the InChIKey of iodoethyne;prop-2-ynoic acid?
The InChIKey is KAUQWUAPTODYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2O2.C2HI/c1-2-3(4)5;1-2-3/h1H,(H,4,5);1H.
What are the key properties of iodoethyne;prop-2-ynoic acid?
iodoethyne;prop-2-ynoic acid has a molecular weight of 221.98 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iodoethyne;prop-2-ynoic acid is sourced from PubChem (CID 159080639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).