3-oxopropanoic acid;hydrochloride

C3H5ClO3 — CID 172858364

IUPAC3-oxopropanoic acid;hydrochloride
SMILESCl.O=CCC(=O)O
InChIInChI=1S/C3H4O3.ClH/c4-2-1-3(5)6;/h2H,1H2,(H,5,6);1H
InChIKeyZADNLVSLMOZMEQ-UHFFFAOYSA-N
MW124.52 g/mol
LogP0.08
Rot. Bonds2

About 3-oxopropanoic acid;hydrochloride

3-oxopropanoic acid;hydrochloride (PubChem CID 172858364) has the molecular formula C3H5ClO3 and a molecular weight of 124.52 g/mol. Its IUPAC name is 3-oxopropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-oxopropanoic acid;hydrochloride
PubChem CID172858364
Molecular FormulaC3H5ClO3
Molecular Weight124.52 g/mol
Exact Mass123.99
IUPAC Name3-oxopropanoic acid;hydrochloride
SMILESCl.O=CCC(=O)O
InChIInChI=1S/C3H4O3.ClH/c4-2-1-3(5)6;/h2H,1H2,(H,5,6);1H
InChIKeyZADNLVSLMOZMEQ-UHFFFAOYSA-N
XLogP0.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.52
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-oxopropanoic acid;hydrochloride?
The IUPAC name of 3-oxopropanoic acid;hydrochloride (CID 172858364) is 3-oxopropanoic acid;hydrochloride.
What is the SMILES notation for 3-oxopropanoic acid;hydrochloride?
The canonical SMILES for 3-oxopropanoic acid;hydrochloride is Cl.O=CCC(=O)O.
What is the InChIKey of 3-oxopropanoic acid;hydrochloride?
The InChIKey is ZADNLVSLMOZMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3.ClH/c4-2-1-3(5)6;/h2H,1H2,(H,5,6);1H.
What are the key properties of 3-oxopropanoic acid;hydrochloride?
3-oxopropanoic acid;hydrochloride has a molecular weight of 124.52 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopropanoic acid;hydrochloride is sourced from PubChem (CID 172858364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).