4-(1,3-dioxoisoindol-2-yl)butanoic acid

C12H11NO4 — CID 18411

IUPAC4-(1,3-dioxoisoindol-2-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h1-2,4-5H,3,6-7H2,(H,14,15)
InChIKeyHMKSXJBFBVGLJJ-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.15
Rot. Bonds4

About 4-(1,3-dioxoisoindol-2-yl)butanoic acid

4-(1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 18411) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID18411
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h1-2,4-5H,3,6-7H2,(H,14,15)
InChIKeyHMKSXJBFBVGLJJ-UHFFFAOYSA-N
XLogP1.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.15
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 4-(1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butanoic acid (CID 18411) is 4-(1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butanoic acid is O=C(O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is HMKSXJBFBVGLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h1-2,4-5H,3,6-7H2,(H,14,15).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butanoic acid?
4-(1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 18411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).