ethyl 5-bromo-2-oxochromene-3-carboxylate

C12H9BrO4 — CID 24799275

IUPACethyl 5-bromo-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2c(Br)cccc2oc1=O
InChIInChI=1S/C12H9BrO4/c1-2-16-11(14)8-6-7-9(13)4-3-5-10(7)17-12(8)15/h3-6H,2H2,1H3
InChIKeyVFDDEAPBGGOEPR-UHFFFAOYSA-N
MW297.10 g/mol
LogP2.73
Rot. Bonds2

About ethyl 5-bromo-2-oxochromene-3-carboxylate

ethyl 5-bromo-2-oxochromene-3-carboxylate (PubChem CID 24799275) has the molecular formula C12H9BrO4 and a molecular weight of 297.10 g/mol. Its IUPAC name is ethyl 5-bromo-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-oxochromene-3-carboxylate
PubChem CID24799275
Molecular FormulaC12H9BrO4
Molecular Weight297.10 g/mol
Exact Mass295.97
IUPAC Nameethyl 5-bromo-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2c(Br)cccc2oc1=O
InChIInChI=1S/C12H9BrO4/c1-2-16-11(14)8-6-7-9(13)4-3-5-10(7)17-12(8)15/h3-6H,2H2,1H3
InChIKeyVFDDEAPBGGOEPR-UHFFFAOYSA-N
XLogP2.73
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-bromo-2-oxochromene-3-carboxylate 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 5-bromo-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-oxochromene-3-carboxylate (CID 24799275) is ethyl 5-bromo-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2c(Br)cccc2oc1=O.
What is the InChIKey of ethyl 5-bromo-2-oxochromene-3-carboxylate?
The InChIKey is VFDDEAPBGGOEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO4/c1-2-16-11(14)8-6-7-9(13)4-3-5-10(7)17-12(8)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-bromo-2-oxochromene-3-carboxylate?
ethyl 5-bromo-2-oxochromene-3-carboxylate has a molecular weight of 297.10 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-oxochromene-3-carboxylate is sourced from PubChem (CID 24799275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).