5-(1-bromoethyl)-2-methylisoindole-1,3-dione

C11H10BrNO2 — CID 22079958

IUPAC5-(1-bromoethyl)-2-methylisoindole-1,3-dione
SMILESCC(Br)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C11H10BrNO2/c1-6(12)7-3-4-8-9(5-7)11(15)13(2)10(8)14/h3-6H,1-2H3
InChIKeyLFQGQZDDFLQLII-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.37
Rot. Bonds1

About 5-(1-bromoethyl)-2-methylisoindole-1,3-dione

5-(1-bromoethyl)-2-methylisoindole-1,3-dione (PubChem CID 22079958) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 5-(1-bromoethyl)-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(1-bromoethyl)-2-methylisoindole-1,3-dione
PubChem CID22079958
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name5-(1-bromoethyl)-2-methylisoindole-1,3-dione
SMILESCC(Br)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C11H10BrNO2/c1-6(12)7-3-4-8-9(5-7)11(15)13(2)10(8)14/h3-6H,1-2H3
InChIKeyLFQGQZDDFLQLII-UHFFFAOYSA-N
XLogP2.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(1-bromoethyl)-2-methylisoindole-1,3-dione 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 5-(1-bromoethyl)-2-methylisoindole-1,3-dione?
The IUPAC name of 5-(1-bromoethyl)-2-methylisoindole-1,3-dione (CID 22079958) is 5-(1-bromoethyl)-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-(1-bromoethyl)-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-(1-bromoethyl)-2-methylisoindole-1,3-dione is CC(Br)c1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of 5-(1-bromoethyl)-2-methylisoindole-1,3-dione?
The InChIKey is LFQGQZDDFLQLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-6(12)7-3-4-8-9(5-7)11(15)13(2)10(8)14/h3-6H,1-2H3.
What are the key properties of 5-(1-bromoethyl)-2-methylisoindole-1,3-dione?
5-(1-bromoethyl)-2-methylisoindole-1,3-dione has a molecular weight of 268.11 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromoethyl)-2-methylisoindole-1,3-dione is sourced from PubChem (CID 22079958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).