propanedioic acid;hydrate;dihydrochloride

C3H8Cl2O5 — CID 173455263

IUPACpropanedioic acid;hydrate;dihydrochloride
SMILESCl.Cl.O.O=C(O)CC(=O)O
InChIInChI=1S/C3H4O4.2ClH.H2O/c4-2(5)1-3(6)7;;;/h1H2,(H,4,5)(H,6,7);2*1H;1H2
InChIKeyLIDXLRSGIGXHQP-UHFFFAOYSA-N
MW195.00 g/mol
LogP-0.44
Rot. Bonds2

About propanedioic acid;hydrate;dihydrochloride

propanedioic acid;hydrate;dihydrochloride (PubChem CID 173455263) has the molecular formula C3H8Cl2O5 and a molecular weight of 195.00 g/mol. Its IUPAC name is propanedioic acid;hydrate;dihydrochloride.

Molecular Properties

Compound Namepropanedioic acid;hydrate;dihydrochloride
PubChem CID173455263
Molecular FormulaC3H8Cl2O5
Molecular Weight195.00 g/mol
Exact Mass193.97
IUPAC Namepropanedioic acid;hydrate;dihydrochloride
SMILESCl.Cl.O.O=C(O)CC(=O)O
InChIInChI=1S/C3H4O4.2ClH.H2O/c4-2(5)1-3(6)7;;;/h1H2,(H,4,5)(H,6,7);2*1H;1H2
InChIKeyLIDXLRSGIGXHQP-UHFFFAOYSA-N
XLogP-0.44
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.00
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propanedioic acid;hydrate;dihydrochloride?
The IUPAC name of propanedioic acid;hydrate;dihydrochloride (CID 173455263) is propanedioic acid;hydrate;dihydrochloride.
What is the SMILES notation for propanedioic acid;hydrate;dihydrochloride?
The canonical SMILES for propanedioic acid;hydrate;dihydrochloride is Cl.Cl.O.O=C(O)CC(=O)O.
What is the InChIKey of propanedioic acid;hydrate;dihydrochloride?
The InChIKey is LIDXLRSGIGXHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O4.2ClH.H2O/c4-2(5)1-3(6)7;;;/h1H2,(H,4,5)(H,6,7);2*1H;1H2.
What are the key properties of propanedioic acid;hydrate;dihydrochloride?
propanedioic acid;hydrate;dihydrochloride has a molecular weight of 195.00 g/mol, XLogP of -0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propanedioic acid;hydrate;dihydrochloride is sourced from PubChem (CID 173455263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).