2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate

C11H8BrO4- — CID 18471042

IUPAC2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate
SMILESO=C([O-])COc1ccc2c(c1)CC(Br)C2=O
InChIInChI=1S/C11H9BrO4/c12-9-4-6-3-7(16-5-10(13)14)1-2-8(6)11(9)15/h1-3,9H,4-5H2,(H,13,14)/p-1
InChIKeyMGKAMPAYQFFHAV-UHFFFAOYSA-M
MW284.09 g/mol
LogP0.32
Rot. Bonds3

About 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate

2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate (PubChem CID 18471042) has the molecular formula C11H8BrO4- and a molecular weight of 284.09 g/mol. Its IUPAC name is 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate.

Molecular Properties

Compound Name2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate
PubChem CID18471042
Molecular FormulaC11H8BrO4-
Molecular Weight284.09 g/mol
Exact Mass282.96
IUPAC Name2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate
SMILESO=C([O-])COc1ccc2c(c1)CC(Br)C2=O
InChIInChI=1S/C11H9BrO4/c12-9-4-6-3-7(16-5-10(13)14)1-2-8(6)11(9)15/h1-3,9H,4-5H2,(H,13,14)/p-1
InChIKeyMGKAMPAYQFFHAV-UHFFFAOYSA-M
XLogP0.32
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.09
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate?
The IUPAC name of 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate (CID 18471042) is 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate.
What is the SMILES notation for 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate?
The canonical SMILES for 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate is O=C([O-])COc1ccc2c(c1)CC(Br)C2=O.
What is the InChIKey of 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate?
The InChIKey is MGKAMPAYQFFHAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9BrO4/c12-9-4-6-3-7(16-5-10(13)14)1-2-8(6)11(9)15/h1-3,9H,4-5H2,(H,13,14)/p-1.
What are the key properties of 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate?
2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate has a molecular weight of 284.09 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate is sourced from PubChem (CID 18471042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).