ethyl 8-bromo-6-chloro-2-oxochromene-3-carboxylate

C12H8BrClO4 — CID 56666850

IUPACethyl 8-bromo-6-chloro-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIInChI=1S/C12H8BrClO4/c1-2-17-11(15)8-4-6-3-7(14)5-9(13)10(6)18-12(8)16/h3-5H,2H2,1H3
InChIKeyDGCHIPOUBUMPLH-UHFFFAOYSA-N
MW331.55 g/mol
LogP3.39
Rot. Bonds2

About ethyl 8-bromo-6-chloro-2-oxochromene-3-carboxylate

ethyl 8-bromo-6-chloro-2-oxochromene-3-carboxylate (PubChem CID 56666850) has the molecular formula C12H8BrClO4 and a molecular weight of 331.55 g/mol. Its IUPAC name is ethyl 8-bromo-6-chloro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-6-chloro-2-oxochromene-3-carboxylate
PubChem CID56666850
Molecular FormulaC12H8BrClO4
Molecular Weight331.55 g/mol
Exact Mass329.93
IUPAC Nameethyl 8-bromo-6-chloro-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIInChI=1S/C12H8BrClO4/c1-2-17-11(15)8-4-6-3-7(14)5-9(13)10(6)18-12(8)16/h3-5H,2H2,1H3
InChIKeyDGCHIPOUBUMPLH-UHFFFAOYSA-N
XLogP3.39
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 8-bromo-6-chloro-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 8-bromo-6-chloro-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 8-bromo-6-chloro-2-oxochromene-3-carboxylate (CID 56666850) is ethyl 8-bromo-6-chloro-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-6-chloro-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-6-chloro-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2cc(Cl)cc(Br)c2oc1=O.
What is the InChIKey of ethyl 8-bromo-6-chloro-2-oxochromene-3-carboxylate?
The InChIKey is DGCHIPOUBUMPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClO4/c1-2-17-11(15)8-4-6-3-7(14)5-9(13)10(6)18-12(8)16/h3-5H,2H2,1H3.
What are the key properties of ethyl 8-bromo-6-chloro-2-oxochromene-3-carboxylate?
ethyl 8-bromo-6-chloro-2-oxochromene-3-carboxylate has a molecular weight of 331.55 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-6-chloro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 56666850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).