ethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate

C12H8BrClO4 — CID 22142188

IUPACethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc(Cl)cc(Br)c2o1
InChIInChI=1S/C12H8BrClO4/c1-2-17-12(16)10-5-9(15)7-3-6(14)4-8(13)11(7)18-10/h3-5H,2H2,1H3
InChIKeyAGEZXAMFKYGIMT-UHFFFAOYSA-N
MW331.55 g/mol
LogP3.39
Rot. Bonds2

About ethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate

ethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate (PubChem CID 22142188) has the molecular formula C12H8BrClO4 and a molecular weight of 331.55 g/mol. Its IUPAC name is ethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate
PubChem CID22142188
Molecular FormulaC12H8BrClO4
Molecular Weight331.55 g/mol
Exact Mass329.93
IUPAC Nameethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc(Cl)cc(Br)c2o1
InChIInChI=1S/C12H8BrClO4/c1-2-17-12(16)10-5-9(15)7-3-6(14)4-8(13)11(7)18-10/h3-5H,2H2,1H3
InChIKeyAGEZXAMFKYGIMT-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate (CID 22142188) is ethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate is CCOC(=O)c1cc(=O)c2cc(Cl)cc(Br)c2o1.
What is the InChIKey of ethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate?
The InChIKey is AGEZXAMFKYGIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClO4/c1-2-17-12(16)10-5-9(15)7-3-6(14)4-8(13)11(7)18-10/h3-5H,2H2,1H3.
What are the key properties of ethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate?
ethyl 8-bromo-6-chloro-4-oxochromene-2-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-4-oxochromene-2-carboxylate is sourced from PubChem (CID 22142188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).