2-[(3-bromo-4-oxo-2,3-dihydrochromen-8-yl)oxy]acetate

C11H8BrO5- — CID 18471049

IUPAC2-[(3-bromo-4-oxo-2,3-dihydrochromen-8-yl)oxy]acetate
SMILESO=C([O-])COc1cccc2c1OCC(Br)C2=O
InChIInChI=1S/C11H9BrO5/c12-7-4-17-11-6(10(7)15)2-1-3-8(11)16-5-9(13)14/h1-3,7H,4-5H2,(H,13,14)/p-1
InChIKeyVPNUEUOHRACABT-UHFFFAOYSA-M
MW300.08 g/mol
LogP0.15
Rot. Bonds3

About 2-[(3-bromo-4-oxo-2,3-dihydrochromen-8-yl)oxy]acetate

2-[(3-bromo-4-oxo-2,3-dihydrochromen-8-yl)oxy]acetate (PubChem CID 18471049) has the molecular formula C11H8BrO5- and a molecular weight of 300.08 g/mol. Its IUPAC name is 2-[(3-bromo-4-oxo-2,3-dihydrochromen-8-yl)oxy]acetate.

Molecular Properties

Compound Name2-[(3-bromo-4-oxo-2,3-dihydrochromen-8-yl)oxy]acetate
PubChem CID18471049
Molecular FormulaC11H8BrO5-
Molecular Weight300.08 g/mol
Exact Mass298.96
IUPAC Name2-[(3-bromo-4-oxo-2,3-dihydrochromen-8-yl)oxy]acetate
SMILESO=C([O-])COc1cccc2c1OCC(Br)C2=O
InChIInChI=1S/C11H9BrO5/c12-7-4-17-11-6(10(7)15)2-1-3-8(11)16-5-9(13)14/h1-3,7H,4-5H2,(H,13,14)/p-1
InChIKeyVPNUEUOHRACABT-UHFFFAOYSA-M
XLogP0.15
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.08
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3-bromo-4-oxo-2,3-dihydrochromen-8-yl)oxy]acetate?
The IUPAC name of 2-[(3-bromo-4-oxo-2,3-dihydrochromen-8-yl)oxy]acetate (CID 18471049) is 2-[(3-bromo-4-oxo-2,3-dihydrochromen-8-yl)oxy]acetate.
What is the SMILES notation for 2-[(3-bromo-4-oxo-2,3-dihydrochromen-8-yl)oxy]acetate?
The canonical SMILES for 2-[(3-bromo-4-oxo-2,3-dihydrochromen-8-yl)oxy]acetate is O=C([O-])COc1cccc2c1OCC(Br)C2=O.
What is the InChIKey of 2-[(3-bromo-4-oxo-2,3-dihydrochromen-8-yl)oxy]acetate?
The InChIKey is VPNUEUOHRACABT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9BrO5/c12-7-4-17-11-6(10(7)15)2-1-3-8(11)16-5-9(13)14/h1-3,7H,4-5H2,(H,13,14)/p-1.
What are the key properties of 2-[(3-bromo-4-oxo-2,3-dihydrochromen-8-yl)oxy]acetate?
2-[(3-bromo-4-oxo-2,3-dihydrochromen-8-yl)oxy]acetate has a molecular weight of 300.08 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-oxo-2,3-dihydrochromen-8-yl)oxy]acetate is sourced from PubChem (CID 18471049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).