3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid

C11H7Cl2NO4 — CID 712315

IUPAC3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C11H7Cl2NO4/c12-7-3-5-6(4-8(7)13)11(18)14(10(5)17)2-1-9(15)16/h3-4H,1-2H2,(H,15,16)
InChIKeyKNKIBNXMFWYSPP-UHFFFAOYSA-N
MW288.09 g/mol
LogP2.06
Rot. Bonds3

About 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid

3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid (PubChem CID 712315) has the molecular formula C11H7Cl2NO4 and a molecular weight of 288.09 g/mol. Its IUPAC name is 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid
PubChem CID712315
Molecular FormulaC11H7Cl2NO4
Molecular Weight288.09 g/mol
Exact Mass286.98
IUPAC Name3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C11H7Cl2NO4/c12-7-3-5-6(4-8(7)13)11(18)14(10(5)17)2-1-9(15)16/h3-4H,1-2H2,(H,15,16)
InChIKeyKNKIBNXMFWYSPP-UHFFFAOYSA-N
XLogP2.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 52.06
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

4,5-Dichlorophthalimide
CID 251543
2-(5,6-dichloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid
CID 712314
4,5-Dichloro-2-(pyrrolidinylcarbonyl)benzoic acid
CID 1121529
2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
CID 2925306
3-(4,5,6,7-Tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 628371
2-(5,6-dichloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
CID 3355361
4,5-dichloro-2,3-dihydro-1H-isoindol-1-one
CID 23346415
5,6-Dichloro-2-(4-phenylbutyl)isoindole-1,3-dione
CID 44440476
3-(4-Chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 45153574
5,6-Dichloro-2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 45713866
methyl 2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylpentanoate
CID 2901039
4-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclohexanecarboxylic acid
CID 3719081

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid?
The IUPAC name of 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid (CID 712315) is 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid is O=C(O)CCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid?
The InChIKey is KNKIBNXMFWYSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2NO4/c12-7-3-5-6(4-8(7)13)11(18)14(10(5)17)2-1-9(15)16/h3-4H,1-2H2,(H,15,16).
What are the key properties of 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid?
3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid has a molecular weight of 288.09 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid is sourced from PubChem (CID 712315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).