1-(5,6-difluoro-1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid

C13H9F2NO4 — CID 81165126

IUPAC1-(5,6-difluoro-1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid
SMILESO=C1c2cc(F)c(F)cc2C(=O)N1C1(C(=O)O)CCC1
InChIInChI=1S/C13H9F2NO4/c14-8-4-6-7(5-9(8)15)11(18)16(10(6)17)13(12(19)20)2-1-3-13/h4-5H,1-3H2,(H,19,20)
InChIKeyAWJZABYGGPPJSO-UHFFFAOYSA-N
MW281.21 g/mol
LogP1.57
Rot. Bonds2

About 1-(5,6-difluoro-1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid

1-(5,6-difluoro-1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid (PubChem CID 81165126) has the molecular formula C13H9F2NO4 and a molecular weight of 281.21 g/mol. Its IUPAC name is 1-(5,6-difluoro-1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5,6-difluoro-1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid
PubChem CID81165126
Molecular FormulaC13H9F2NO4
Molecular Weight281.21 g/mol
Exact Mass281.05
IUPAC Name1-(5,6-difluoro-1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid
SMILESO=C1c2cc(F)c(F)cc2C(=O)N1C1(C(=O)O)CCC1
InChIInChI=1S/C13H9F2NO4/c14-8-4-6-7(5-9(8)15)11(18)16(10(6)17)13(12(19)20)2-1-3-13/h4-5H,1-3H2,(H,19,20)
InChIKeyAWJZABYGGPPJSO-UHFFFAOYSA-N
XLogP1.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-difluoro-1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(5,6-difluoro-1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid (CID 81165126) is 1-(5,6-difluoro-1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(5,6-difluoro-1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(5,6-difluoro-1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid is O=C1c2cc(F)c(F)cc2C(=O)N1C1(C(=O)O)CCC1.
What is the InChIKey of 1-(5,6-difluoro-1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid?
The InChIKey is AWJZABYGGPPJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO4/c14-8-4-6-7(5-9(8)15)11(18)16(10(6)17)13(12(19)20)2-1-3-13/h4-5H,1-3H2,(H,19,20).
What are the key properties of 1-(5,6-difluoro-1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid?
1-(5,6-difluoro-1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid has a molecular weight of 281.21 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-difluoro-1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81165126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).