ethyl 4-bromo-8-chloroquinoline-3-carboxylate

C12H9BrClNO2 — CID 17040074

IUPACethyl 4-bromo-8-chloroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(Cl)cccc2c1Br
InChIInChI=1S/C12H9BrClNO2/c1-2-17-12(16)8-6-15-11-7(10(8)13)4-3-5-9(11)14/h3-6H,2H2,1H3
InChIKeyPTGMNGULZYMPCN-UHFFFAOYSA-N
MW314.57 g/mol
LogP3.83
Rot. Bonds2

About ethyl 4-bromo-8-chloroquinoline-3-carboxylate

ethyl 4-bromo-8-chloroquinoline-3-carboxylate (PubChem CID 17040074) has the molecular formula C12H9BrClNO2 and a molecular weight of 314.57 g/mol. Its IUPAC name is ethyl 4-bromo-8-chloroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-8-chloroquinoline-3-carboxylate
PubChem CID17040074
Molecular FormulaC12H9BrClNO2
Molecular Weight314.57 g/mol
Exact Mass312.95
IUPAC Nameethyl 4-bromo-8-chloroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(Cl)cccc2c1Br
InChIInChI=1S/C12H9BrClNO2/c1-2-17-12(16)8-6-15-11-7(10(8)13)4-3-5-9(11)14/h3-6H,2H2,1H3
InChIKeyPTGMNGULZYMPCN-UHFFFAOYSA-N
XLogP3.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
ethyl 4-anilino-8-chloroquinoline-3-carboxylate
CID 728783
ethyl 8-chloro-4-(4-methylanilino)quinoline-3-carboxylate
CID 709130
ethyl 8-chloro-4-(2-ethyl-6-methylanilino)quinoline-3-carboxylate
CID 23733695
ethyl 4-bromo-8-(4-isocyanophenyl)quinoline-3-carboxylate
CID 140791884
ethyl 8-chloro-4-(4-ethoxyanilino)quinoline-3-carboxylate
CID 1181319
ethyl 8-chloro-4-(2-phenylethylamino)quinoline-3-carboxylate
CID 1181324
ethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate
CID 156881977
ethyl 4-chloro-8-iodoquinoline-3-carboxylate
CID 11792955
ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate
CID 43840467
CID 158915409
CID 158915409
ethyl 6-chloropyrrolo[1,2-a]quinoxaline-3-carboxylate
CID 68788329

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-8-chloroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-bromo-8-chloroquinoline-3-carboxylate (CID 17040074) is ethyl 4-bromo-8-chloroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-8-chloroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-8-chloroquinoline-3-carboxylate is CCOC(=O)c1cnc2c(Cl)cccc2c1Br.
What is the InChIKey of ethyl 4-bromo-8-chloroquinoline-3-carboxylate?
The InChIKey is PTGMNGULZYMPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2/c1-2-17-12(16)8-6-15-11-7(10(8)13)4-3-5-9(11)14/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-bromo-8-chloroquinoline-3-carboxylate?
ethyl 4-bromo-8-chloroquinoline-3-carboxylate has a molecular weight of 314.57 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-8-chloroquinoline-3-carboxylate is sourced from PubChem (CID 17040074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).