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

C12H9BrO4 — CID 691747

IUPACethyl 6-bromo-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C12H9BrO4/c1-2-16-11(14)9-6-7-5-8(13)3-4-10(7)17-12(9)15/h3-6H,2H2,1H3
InChIKeyRXGDNKCWEKUYQA-UHFFFAOYSA-N
MW297.10 g/mol
LogP2.73
Rot. Bonds2

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

ethyl 6-bromo-2-oxochromene-3-carboxylate (PubChem CID 691747) has the molecular formula C12H9BrO4 and a molecular weight of 297.10 g/mol. Its IUPAC name is ethyl 6-bromo-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-oxochromene-3-carboxylate
PubChem CID691747
Molecular FormulaC12H9BrO4
Molecular Weight297.10 g/mol
Exact Mass295.97
IUPAC Nameethyl 6-bromo-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C12H9BrO4/c1-2-16-11(14)9-6-7-5-8(13)3-4-10(7)17-12(9)15/h3-6H,2H2,1H3
InChIKeyRXGDNKCWEKUYQA-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'}

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Related Compounds

ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate
CID 3769308
ethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate
CID 10335058
ethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate
CID 6083342
ethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate
CID 46229575
ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate
CID 132538049
ethyl 8-bromo-2-oxochromene-3-carboxylate
CID 118281896
6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1363456
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 5299072
ethyl 7-(4-methylphenyl)-2-oxochromene-3-carboxylate
CID 50994673
2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate
CID 170530300
(1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate
CID 1045850
6-bromo-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]chromen-2-one
CID 5417935

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-oxochromene-3-carboxylate (CID 691747) is ethyl 6-bromo-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of ethyl 6-bromo-2-oxochromene-3-carboxylate?
The InChIKey is RXGDNKCWEKUYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO4/c1-2-16-11(14)9-6-7-5-8(13)3-4-10(7)17-12(9)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 6-bromo-2-oxochromene-3-carboxylate?
ethyl 6-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 6-bromo-2-oxochromene-3-carboxylate is sourced from PubChem (CID 691747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).