ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate

C12H10BrNO3 — CID 689824

IUPACethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C12H10BrNO3/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
InChIKeyIVZIOBTVAJBBAS-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.47
Rot. Bonds2

About ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate

ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 689824) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate
PubChem CID689824
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Nameethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C12H10BrNO3/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
InChIKeyIVZIOBTVAJBBAS-UHFFFAOYSA-N
XLogP2.47
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate (CID 689824) is ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2ccc(Br)cc2c1=O.
What is the InChIKey of ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is IVZIOBTVAJBBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate?
ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 296.12 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 689824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).