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

C13H9Cl4NO4 — CID 3154389

IUPAC3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C13H9Cl4NO4/c1-3(2)10(13(21)22)18-11(19)4-5(12(18)20)7(15)9(17)8(16)6(4)14/h3,10H,1-2H3,(H,21,22)
InChIKeyKPBIRKYPIXGNJM-UHFFFAOYSA-N
MW385.03 g/mol
LogP4.01
Rot. Bonds3

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

3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 3154389) has the molecular formula C13H9Cl4NO4 and a molecular weight of 385.03 g/mol. Its IUPAC name is 3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID3154389
Molecular FormulaC13H9Cl4NO4
Molecular Weight385.03 g/mol
Exact Mass382.93
IUPAC Name3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C13H9Cl4NO4/c1-3(2)10(13(21)22)18-11(19)4-5(12(18)20)7(15)9(17)8(16)6(4)14/h3,10H,1-2H3,(H,21,22)
InChIKeyKPBIRKYPIXGNJM-UHFFFAOYSA-N
XLogP4.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.03
LogP ≤ 54.01
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-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid (CID 3154389) is 3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid is CC(C)C(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is KPBIRKYPIXGNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl4NO4/c1-3(2)10(13(21)22)18-11(19)4-5(12(18)20)7(15)9(17)8(16)6(4)14/h3,10H,1-2H3,(H,21,22).
What are the key properties of 3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 385.03 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 3154389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).