2-phenylpropanedioic acid;dihydrochloride

C9H10Cl2O4 — CID 68766431

IUPAC2-phenylpropanedioic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C9H8O4.2ClH/c10-8(11)7(9(12)13)6-4-2-1-3-5-6;;/h1-5,7H,(H,10,11)(H,12,13);2*1H
InChIKeyCHVFFMKSDKVEGK-UHFFFAOYSA-N
MW253.08 g/mol
LogP1.78
Rot. Bonds3

About 2-phenylpropanedioic acid;dihydrochloride

2-phenylpropanedioic acid;dihydrochloride (PubChem CID 68766431) has the molecular formula C9H10Cl2O4 and a molecular weight of 253.08 g/mol. Its IUPAC name is 2-phenylpropanedioic acid;dihydrochloride.

Molecular Properties

Compound Name2-phenylpropanedioic acid;dihydrochloride
PubChem CID68766431
Molecular FormulaC9H10Cl2O4
Molecular Weight253.08 g/mol
Exact Mass252.00
IUPAC Name2-phenylpropanedioic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C9H8O4.2ClH/c10-8(11)7(9(12)13)6-4-2-1-3-5-6;;/h1-5,7H,(H,10,11)(H,12,13);2*1H
InChIKeyCHVFFMKSDKVEGK-UHFFFAOYSA-N
XLogP1.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.08
LogP ≤ 51.78
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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Related Compounds

calcium;hydride;2-phenylpropanedioic acid
CID 174516330
potassium;sodium;hydride;2-phenylpropanedioic acid
CID 174967648
2-oxo-3-phenylbutanedioic acid
CID 20555666
2-[3-(dicarboxymethyl)phenyl]propanedioic acid
CID 90984289
2-methylidene-3-phenylbutanedioic acid
CID 22013183
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
3-methyl-2-phenylpent-3-enoic acid
CID 173232429
(2S)-2-hydroxy-2-phenylacetic acid;hydrochloride
CID 141322731
2-phenylpropanebis(thioic S-acid)
CID 146504677
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537
2-[2-(dicarboxymethyl)phenyl]propanedioic acid
CID 141274260
2-phenylpropanoic acid;dihydrochloride
CID 162109025

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropanedioic acid;dihydrochloride?
The IUPAC name of 2-phenylpropanedioic acid;dihydrochloride (CID 68766431) is 2-phenylpropanedioic acid;dihydrochloride.
What is the SMILES notation for 2-phenylpropanedioic acid;dihydrochloride?
The canonical SMILES for 2-phenylpropanedioic acid;dihydrochloride is Cl.Cl.O=C(O)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenylpropanedioic acid;dihydrochloride?
The InChIKey is CHVFFMKSDKVEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.2ClH/c10-8(11)7(9(12)13)6-4-2-1-3-5-6;;/h1-5,7H,(H,10,11)(H,12,13);2*1H.
What are the key properties of 2-phenylpropanedioic acid;dihydrochloride?
2-phenylpropanedioic acid;dihydrochloride has a molecular weight of 253.08 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropanedioic acid;dihydrochloride is sourced from PubChem (CID 68766431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).