ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate

C13H11BrClNO3 — CID 104725011

IUPACethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(Br)cc(C)c(Cl)c2c1=O
InChIInChI=1S/C13H11BrClNO3/c1-3-19-13(18)7-5-16-11-8(14)4-6(2)10(15)9(11)12(7)17/h4-5H,3H2,1-2H3,(H,16,17)
InChIKeyVAVDNNUMCHJGGF-UHFFFAOYSA-N
MW344.59 g/mol
LogP3.43
Rot. Bonds2

About ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate

ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 104725011) has the molecular formula C13H11BrClNO3 and a molecular weight of 344.59 g/mol. Its IUPAC name is ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID104725011
Molecular FormulaC13H11BrClNO3
Molecular Weight344.59 g/mol
Exact Mass342.96
IUPAC Nameethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(Br)cc(C)c(Cl)c2c1=O
InChIInChI=1S/C13H11BrClNO3/c1-3-19-13(18)7-5-16-11-8(14)4-6(2)10(15)9(11)12(7)17/h4-5H,3H2,1-2H3,(H,16,17)
InChIKeyVAVDNNUMCHJGGF-UHFFFAOYSA-N
XLogP3.43
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.59
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-bromo-8-chloro-4-oxo-1H-quinoline-3-carboxylate
CID 2797073
ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
CID 13121315
ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 14519549
ethyl 8-bromo-4-oxo-1H-1,5-naphthyridine-3-carboxylate
CID 123135674
ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 134667746
ethyl 7-bromo-6-chloro-4-oxo-8-(2,2,2-trifluoroethoxy)-1H-quinoline-3-carboxylate
CID 162353399
ethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 102284659
CID 89301109
CID 89301109
ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 824655
ethyl 2-chloro-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
CID 13217735
ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 143454813
ethyl 4-bromo-2,3-dichlorobenzoate
CID 163198210

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate (CID 104725011) is ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2c(Br)cc(C)c(Cl)c2c1=O.
What is the InChIKey of ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is VAVDNNUMCHJGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO3/c1-3-19-13(18)7-5-16-11-8(14)4-6(2)10(15)9(11)12(7)17/h4-5H,3H2,1-2H3,(H,16,17).
What are the key properties of ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 344.59 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 104725011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).