ethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate

C13H9BrO5 — CID 156537403

IUPACethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc(Br)c(C=O)cc2o1
InChIInChI=1S/C13H9BrO5/c1-2-18-13(17)12-5-10(16)8-4-9(14)7(6-15)3-11(8)19-12/h3-6H,2H2,1H3
InChIKeySZTNSKFIEXAFPE-UHFFFAOYSA-N
MW325.11 g/mol
LogP2.54
Rot. Bonds3

About ethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate

ethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate (PubChem CID 156537403) has the molecular formula C13H9BrO5 and a molecular weight of 325.11 g/mol. Its IUPAC name is ethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate
PubChem CID156537403
Molecular FormulaC13H9BrO5
Molecular Weight325.11 g/mol
Exact Mass323.96
IUPAC Nameethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc(Br)c(C=O)cc2o1
InChIInChI=1S/C13H9BrO5/c1-2-18-13(17)12-5-10(16)8-4-9(14)7(6-15)3-11(8)19-12/h3-6H,2H2,1H3
InChIKeySZTNSKFIEXAFPE-UHFFFAOYSA-N
XLogP2.54
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-7-formyl-4-oxochromene-2-carboxylic acid
CID 156537186
ethyl 6-amino-7-hydroxy-4-oxochromene-2-carboxylate
CID 5377214
ethyl 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
ethyl 7-ethyl-4-oxochromene-2-carboxylate
CID 22924455
ethyl 7-iodo-4-oxochromene-2-carboxylate
CID 119089265
ethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate
CID 22142188
ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate
CID 154133959
ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate
CID 628562
ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate
CID 5378077
ethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate
CID 10823563
ethyl 6-benzamido-4-oxochromene-2-carboxylate
CID 22471894
ethyl 4-bromo-2-chloro-5-formylbenzoate
CID 171006696

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate (CID 156537403) is ethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate is CCOC(=O)c1cc(=O)c2cc(Br)c(C=O)cc2o1.
What is the InChIKey of ethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate?
The InChIKey is SZTNSKFIEXAFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrO5/c1-2-18-13(17)12-5-10(16)8-4-9(14)7(6-15)3-11(8)19-12/h3-6H,2H2,1H3.
What are the key properties of ethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate?
ethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate has a molecular weight of 325.11 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 156537403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).