6-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid

C12H10BrNO3 — CID 764592

IUPAC6-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(Br)ccc21
InChIInChI=1S/C12H10BrNO3/c1-2-14-6-9(12(16)17)11(15)8-5-7(13)3-4-10(8)14/h3-6H,2H2,1H3,(H,16,17)
InChIKeyZPGYVGPARXLFPG-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.48
Rot. Bonds2

About 6-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid

6-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 764592) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 6-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid
PubChem CID764592
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name6-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(Br)ccc21
InChIInChI=1S/C12H10BrNO3/c1-2-14-6-9(12(16)17)11(15)8-5-7(13)3-4-10(8)14/h3-6H,2H2,1H3,(H,16,17)
InChIKeyZPGYVGPARXLFPG-UHFFFAOYSA-N
XLogP2.48
TPSA59.30 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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid (CID 764592) is 6-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ZPGYVGPARXLFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-2-14-6-9(12(16)17)11(15)8-5-7(13)3-4-10(8)14/h3-6H,2H2,1H3,(H,16,17).
What are the key properties of 6-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid?
6-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 296.12 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 764592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).