3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid

C13H11Cl2NO4 — CID 140569768

IUPAC3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Cl)c1Cl)N1C(=O)CCC1=O
InChIInChI=1S/C13H11Cl2NO4/c14-8-3-1-2-7(12(8)15)6-9(13(19)20)16-10(17)4-5-11(16)18/h1-3,9H,4-6H2,(H,19,20)
InChIKeyCKLPRSXPUNZAOO-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.14
Rot. Bonds4

About 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid

3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid (PubChem CID 140569768) has the molecular formula C13H11Cl2NO4 and a molecular weight of 316.14 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
PubChem CID140569768
Molecular FormulaC13H11Cl2NO4
Molecular Weight316.14 g/mol
Exact Mass315.01
IUPAC Name3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Cl)c1Cl)N1C(=O)CCC1=O
InChIInChI=1S/C13H11Cl2NO4/c14-8-3-1-2-7(12(8)15)6-9(13(19)20)16-10(17)4-5-11(16)18/h1-3,9H,4-6H2,(H,19,20)
InChIKeyCKLPRSXPUNZAOO-UHFFFAOYSA-N
XLogP2.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
(2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid
CID 94693271
3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid
CID 82133187
2-(2-chlorophenyl)-3-(2,3-dichlorophenyl)propanoic acid
CID 107307183
3-(2,3-dichlorophenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 133245581
1-[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690375
3-bromo-4-(2,3-dichlorophenyl)butan-2-one
CID 62394098
3-(2,3-dichlorophenyl)-2-thiophen-2-ylpropanoic acid
CID 83954863
2-(2,5-dioxopyrrolidin-1-yl)-3-(4-tributylstannylphenyl)propanoic acid
CID 19967726
(2S)-3-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 94711129
3-[(2,3-dichlorophenyl)methyl]pentan-2-one
CID 107307026
3-(2,3-dichlorophenyl)-2-(3,4-dimethylphenoxy)propanoic acid
CID 133245588

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid?
The IUPAC name of 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid (CID 140569768) is 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid?
The canonical SMILES for 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid is O=C(O)C(Cc1cccc(Cl)c1Cl)N1C(=O)CCC1=O.
What is the InChIKey of 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid?
The InChIKey is CKLPRSXPUNZAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO4/c14-8-3-1-2-7(12(8)15)6-9(13(19)20)16-10(17)4-5-11(16)18/h1-3,9H,4-6H2,(H,19,20).
What are the key properties of 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid?
3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid has a molecular weight of 316.14 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 140569768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).