ethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate

C13H13BrO3 — CID 18790671

IUPACethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1)CC(Br)C2=O
InChIInChI=1S/C13H13BrO3/c1-2-17-12(15)6-8-3-4-10-9(5-8)7-11(14)13(10)16/h3-5,11H,2,6-7H2,1H3
InChIKeyPADZJABYGGKHJK-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.29
Rot. Bonds3

About ethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate

ethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate (PubChem CID 18790671) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is ethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate
PubChem CID18790671
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Nameethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1)CC(Br)C2=O
InChIInChI=1S/C13H13BrO3/c1-2-17-12(15)6-8-3-4-10-9(5-8)7-11(14)13(10)16/h3-5,11H,2,6-7H2,1H3
InChIKeyPADZJABYGGKHJK-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate 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 ethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate?
The IUPAC name of ethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate (CID 18790671) is ethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate?
The canonical SMILES for ethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate is CCOC(=O)Cc1ccc2c(c1)CC(Br)C2=O.
What is the InChIKey of ethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate?
The InChIKey is PADZJABYGGKHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-2-17-12(15)6-8-3-4-10-9(5-8)7-11(14)13(10)16/h3-5,11H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate?
ethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate has a molecular weight of 297.15 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate is sourced from PubChem (CID 18790671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).