ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate

C12H9BrO5 — CID 628562

IUPACethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccc(O)c(Br)c2o1
InChIInChI=1S/C12H9BrO5/c1-2-17-12(16)9-5-8(15)6-3-4-7(14)10(13)11(6)18-9/h3-5,14H,2H2,1H3
InChIKeyAAGZBHWLTJYFFW-UHFFFAOYSA-N
MW313.10 g/mol
LogP2.44
Rot. Bonds2

About ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate

ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate (PubChem CID 628562) has the molecular formula C12H9BrO5 and a molecular weight of 313.10 g/mol. Its IUPAC name is ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate
PubChem CID628562
Molecular FormulaC12H9BrO5
Molecular Weight313.10 g/mol
Exact Mass311.96
IUPAC Nameethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccc(O)c(Br)c2o1
InChIInChI=1S/C12H9BrO5/c1-2-17-12(16)9-5-8(15)6-3-4-7(14)10(13)11(6)18-9/h3-5,14H,2H2,1H3
InChIKeyAAGZBHWLTJYFFW-UHFFFAOYSA-N
XLogP2.44
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.10
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate (CID 628562) is ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate is CCOC(=O)c1cc(=O)c2ccc(O)c(Br)c2o1.
What is the InChIKey of ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate?
The InChIKey is AAGZBHWLTJYFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO5/c1-2-17-12(16)9-5-8(15)6-3-4-7(14)10(13)11(6)18-9/h3-5,14H,2H2,1H3.
What are the key properties of ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate?
ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate has a molecular weight of 313.10 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate is sourced from PubChem (CID 628562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).