prop-2-enal;hydrochloride

C3H5ClO — CID 140682111

IUPACprop-2-enal;hydrochloride
SMILESC=CC=O.Cl
InChIInChI=1S/C3H4O.ClH/c1-2-3-4;/h2-3H,1H2;1H
InChIKeyCXYNQYMJBXSWIU-UHFFFAOYSA-N
MW92.52 g/mol
LogP0.79
Rot. Bonds1

About prop-2-enal;hydrochloride

prop-2-enal;hydrochloride (PubChem CID 140682111) has the molecular formula C3H5ClO and a molecular weight of 92.52 g/mol. Its IUPAC name is prop-2-enal;hydrochloride.

Molecular Properties

Compound Nameprop-2-enal;hydrochloride
PubChem CID140682111
Molecular FormulaC3H5ClO
Molecular Weight92.52 g/mol
Exact Mass92.00
IUPAC Nameprop-2-enal;hydrochloride
SMILESC=CC=O.Cl
InChIInChI=1S/C3H4O.ClH/c1-2-3-4;/h2-3H,1H2;1H
InChIKeyCXYNQYMJBXSWIU-UHFFFAOYSA-N
XLogP0.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.52
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enal;hydrochloride?
The IUPAC name of prop-2-enal;hydrochloride (CID 140682111) is prop-2-enal;hydrochloride.
What is the SMILES notation for prop-2-enal;hydrochloride?
The canonical SMILES for prop-2-enal;hydrochloride is C=CC=O.Cl.
What is the InChIKey of prop-2-enal;hydrochloride?
The InChIKey is CXYNQYMJBXSWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O.ClH/c1-2-3-4;/h2-3H,1H2;1H.
What are the key properties of prop-2-enal;hydrochloride?
prop-2-enal;hydrochloride has a molecular weight of 92.52 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enal;hydrochloride is sourced from PubChem (CID 140682111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).