4-bromo-3-chloro-5-ethylquinoline-2-carboxylic acid

C12H9BrClNO2 — CID 172686149

IUPAC4-bromo-3-chloro-5-ethylquinoline-2-carboxylic acid
SMILESCCc1cccc2nc(C(=O)O)c(Cl)c(Br)c12
InChIInChI=1S/C12H9BrClNO2/c1-2-6-4-3-5-7-8(6)9(13)10(14)11(15-7)12(16)17/h3-5H,2H2,1H3,(H,16,17)
InChIKeyBBGZZKPRRGNHAA-UHFFFAOYSA-N
MW314.57 g/mol
LogP3.91
Rot. Bonds2

About 4-bromo-3-chloro-5-ethylquinoline-2-carboxylic acid

4-bromo-3-chloro-5-ethylquinoline-2-carboxylic acid (PubChem CID 172686149) has the molecular formula C12H9BrClNO2 and a molecular weight of 314.57 g/mol. Its IUPAC name is 4-bromo-3-chloro-5-ethylquinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-chloro-5-ethylquinoline-2-carboxylic acid
PubChem CID172686149
Molecular FormulaC12H9BrClNO2
Molecular Weight314.57 g/mol
Exact Mass312.95
IUPAC Name4-bromo-3-chloro-5-ethylquinoline-2-carboxylic acid
SMILESCCc1cccc2nc(C(=O)O)c(Cl)c(Br)c12
InChIInChI=1S/C12H9BrClNO2/c1-2-6-4-3-5-7-8(6)9(13)10(14)11(15-7)12(16)17/h3-5H,2H2,1H3,(H,16,17)
InChIKeyBBGZZKPRRGNHAA-UHFFFAOYSA-N
XLogP3.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-5-ethylquinoline-2-carboxylic acid?
The IUPAC name of 4-bromo-3-chloro-5-ethylquinoline-2-carboxylic acid (CID 172686149) is 4-bromo-3-chloro-5-ethylquinoline-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-chloro-5-ethylquinoline-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-chloro-5-ethylquinoline-2-carboxylic acid is CCc1cccc2nc(C(=O)O)c(Cl)c(Br)c12.
What is the InChIKey of 4-bromo-3-chloro-5-ethylquinoline-2-carboxylic acid?
The InChIKey is BBGZZKPRRGNHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2/c1-2-6-4-3-5-7-8(6)9(13)10(14)11(15-7)12(16)17/h3-5H,2H2,1H3,(H,16,17).
What are the key properties of 4-bromo-3-chloro-5-ethylquinoline-2-carboxylic acid?
4-bromo-3-chloro-5-ethylquinoline-2-carboxylic acid has a molecular weight of 314.57 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-5-ethylquinoline-2-carboxylic acid is sourced from PubChem (CID 172686149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).