3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid

C11H5Cl4NO4 — CID 628371

IUPAC3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C11H5Cl4NO4/c12-6-4-5(7(13)9(15)8(6)14)11(20)16(10(4)19)2-1-3(17)18/h1-2H2,(H,17,18)
InChIKeyKSJTXWUPXJUJQM-UHFFFAOYSA-N
MW356.98 g/mol
LogP3.37
Rot. Bonds3

About 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid

3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid (PubChem CID 628371) has the molecular formula C11H5Cl4NO4 and a molecular weight of 356.98 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
PubChem CID628371
Molecular FormulaC11H5Cl4NO4
Molecular Weight356.98 g/mol
Exact Mass354.90
IUPAC Name3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C11H5Cl4NO4/c12-6-4-5(7(13)9(15)8(6)14)11(20)16(10(4)19)2-1-3(17)18/h1-2H2,(H,17,18)
InChIKeyKSJTXWUPXJUJQM-UHFFFAOYSA-N
XLogP3.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.98
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid?
The IUPAC name of 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid (CID 628371) is 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid is O=C(O)CCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid?
The InChIKey is KSJTXWUPXJUJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl4NO4/c12-6-4-5(7(13)9(15)8(6)14)11(20)16(10(4)19)2-1-3(17)18/h1-2H2,(H,17,18).
What are the key properties of 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid?
3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid has a molecular weight of 356.98 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid is sourced from PubChem (CID 628371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).