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

C14H11Cl4NO4 — CID 73309697

IUPAC3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C14H11Cl4NO4/c1-14(2,3)10(13(22)23)19-11(20)4-5(12(19)21)7(16)9(18)8(17)6(4)15/h10H,1-3H3,(H,22,23)
InChIKeyCWXLTHUSLLBBCP-UHFFFAOYSA-N
MW399.06 g/mol
LogP4.40
Rot. Bonds2

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

3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 73309697) has the molecular formula C14H11Cl4NO4 and a molecular weight of 399.06 g/mol. Its IUPAC name is 3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID73309697
Molecular FormulaC14H11Cl4NO4
Molecular Weight399.06 g/mol
Exact Mass396.94
IUPAC Name3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C14H11Cl4NO4/c1-14(2,3)10(13(22)23)19-11(20)4-5(12(19)21)7(16)9(18)8(17)6(4)15/h10H,1-3H3,(H,22,23)
InChIKeyCWXLTHUSLLBBCP-UHFFFAOYSA-N
XLogP4.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.06
LogP ≤ 54.40
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 3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid (CID 73309697) is 3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid is CC(C)(C)C(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is CWXLTHUSLLBBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl4NO4/c1-14(2,3)10(13(22)23)19-11(20)4-5(12(19)21)7(16)9(18)8(17)6(4)15/h10H,1-3H3,(H,22,23).
What are the key properties of 3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 399.06 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 73309697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).