prop-2-ynoic acid;hydrochloride

C3H3ClO2 — CID 87260924

IUPACprop-2-ynoic acid;hydrochloride
SMILESC#CC(=O)O.Cl
InChIInChI=1S/C3H2O2.ClH/c1-2-3(4)5;/h1H,(H,4,5);1H
InChIKeyOMRORZZQFMOKJA-UHFFFAOYSA-N
MW106.51 g/mol
LogP0.13
Rot. Bonds

About prop-2-ynoic acid;hydrochloride

prop-2-ynoic acid;hydrochloride (PubChem CID 87260924) has the molecular formula C3H3ClO2 and a molecular weight of 106.51 g/mol. Its IUPAC name is prop-2-ynoic acid;hydrochloride.

Molecular Properties

Compound Nameprop-2-ynoic acid;hydrochloride
PubChem CID87260924
Molecular FormulaC3H3ClO2
Molecular Weight106.51 g/mol
Exact Mass105.98
IUPAC Nameprop-2-ynoic acid;hydrochloride
SMILESC#CC(=O)O.Cl
InChIInChI=1S/C3H2O2.ClH/c1-2-3(4)5;/h1H,(H,4,5);1H
InChIKeyOMRORZZQFMOKJA-UHFFFAOYSA-N
XLogP0.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.51
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynoic acid;hydrochloride?
The IUPAC name of prop-2-ynoic acid;hydrochloride (CID 87260924) is prop-2-ynoic acid;hydrochloride.
What is the SMILES notation for prop-2-ynoic acid;hydrochloride?
The canonical SMILES for prop-2-ynoic acid;hydrochloride is C#CC(=O)O.Cl.
What is the InChIKey of prop-2-ynoic acid;hydrochloride?
The InChIKey is OMRORZZQFMOKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2O2.ClH/c1-2-3(4)5;/h1H,(H,4,5);1H.
What are the key properties of prop-2-ynoic acid;hydrochloride?
prop-2-ynoic acid;hydrochloride has a molecular weight of 106.51 g/mol, XLogP of 0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynoic acid;hydrochloride is sourced from PubChem (CID 87260924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).