4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid

C12H10BrNO4 — CID 840417

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C12H10BrNO4/c13-7-3-4-8-9(6-7)12(18)14(11(8)17)5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,15,16)
InChIKeyDKBPTWZPXAQOKG-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.91
Rot. Bonds4

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid

4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 840417) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID840417
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C12H10BrNO4/c13-7-3-4-8-9(6-7)12(18)14(11(8)17)5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,15,16)
InChIKeyDKBPTWZPXAQOKG-UHFFFAOYSA-N
XLogP1.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid (CID 840417) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid is O=C(O)CCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is DKBPTWZPXAQOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c13-7-3-4-8-9(6-7)12(18)14(11(8)17)5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,15,16).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid?
4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 312.12 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 840417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).