4-bromo-2,6-dimethylquinolin-3-ol;3-hydroxy-2,6-dimethylquinoline-4-carboxylic acid

C23H21BrN2O4 — CID 161108335

IUPAC4-bromo-2,6-dimethylquinolin-3-ol;3-hydroxy-2,6-dimethylquinoline-4-carboxylic acid
SMILESCc1ccc2nc(C)c(O)c(Br)c2c1.Cc1ccc2nc(C)c(O)c(C(=O)O)c2c1
InChIInChI=1S/C12H11NO3.C11H10BrNO/c1-6-3-4-9-8(5-6)10(12(15)16)11(14)7(2)13-9;1-6-3-4-9-8(5-6)10(12)11(14)7(2)13-9/h3-5,14H,1-2H3,(H,15,16);3-5,14H,1-2H3
InChIKeyUJJATACZEMLFDA-UHFFFAOYSA-N
MW469.34 g/mol
LogP5.58
Rot. Bonds1

About 4-bromo-2,6-dimethylquinolin-3-ol;3-hydroxy-2,6-dimethylquinoline-4-carboxylic acid

4-bromo-2,6-dimethylquinolin-3-ol;3-hydroxy-2,6-dimethylquinoline-4-carboxylic acid (PubChem CID 161108335) has the molecular formula C23H21BrN2O4 and a molecular weight of 469.34 g/mol. Its IUPAC name is 4-bromo-2,6-dimethylquinolin-3-ol;3-hydroxy-2,6-dimethylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name4-bromo-2,6-dimethylquinolin-3-ol;3-hydroxy-2,6-dimethylquinoline-4-carboxylic acid
PubChem CID161108335
Molecular FormulaC23H21BrN2O4
Molecular Weight469.34 g/mol
Exact Mass468.07
IUPAC Name4-bromo-2,6-dimethylquinolin-3-ol;3-hydroxy-2,6-dimethylquinoline-4-carboxylic acid
SMILESCc1ccc2nc(C)c(O)c(Br)c2c1.Cc1ccc2nc(C)c(O)c(C(=O)O)c2c1
InChIInChI=1S/C12H11NO3.C11H10BrNO/c1-6-3-4-9-8(5-6)10(12(15)16)11(14)7(2)13-9;1-6-3-4-9-8(5-6)10(12)11(14)7(2)13-9/h3-5,14H,1-2H3,(H,15,16);3-5,14H,1-2H3
InChIKeyUJJATACZEMLFDA-UHFFFAOYSA-N
XLogP5.58
TPSA103.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.34
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dimethylquinolin-3-ol;3-hydroxy-2,6-dimethylquinoline-4-carboxylic acid?
The IUPAC name of 4-bromo-2,6-dimethylquinolin-3-ol;3-hydroxy-2,6-dimethylquinoline-4-carboxylic acid (CID 161108335) is 4-bromo-2,6-dimethylquinolin-3-ol;3-hydroxy-2,6-dimethylquinoline-4-carboxylic acid.
What is the SMILES notation for 4-bromo-2,6-dimethylquinolin-3-ol;3-hydroxy-2,6-dimethylquinoline-4-carboxylic acid?
The canonical SMILES for 4-bromo-2,6-dimethylquinolin-3-ol;3-hydroxy-2,6-dimethylquinoline-4-carboxylic acid is Cc1ccc2nc(C)c(O)c(Br)c2c1.Cc1ccc2nc(C)c(O)c(C(=O)O)c2c1.
What is the InChIKey of 4-bromo-2,6-dimethylquinolin-3-ol;3-hydroxy-2,6-dimethylquinoline-4-carboxylic acid?
The InChIKey is UJJATACZEMLFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3.C11H10BrNO/c1-6-3-4-9-8(5-6)10(12(15)16)11(14)7(2)13-9;1-6-3-4-9-8(5-6)10(12)11(14)7(2)13-9/h3-5,14H,1-2H3,(H,15,16);3-5,14H,1-2H3.
What are the key properties of 4-bromo-2,6-dimethylquinolin-3-ol;3-hydroxy-2,6-dimethylquinoline-4-carboxylic acid?
4-bromo-2,6-dimethylquinolin-3-ol;3-hydroxy-2,6-dimethylquinoline-4-carboxylic acid has a molecular weight of 469.34 g/mol, XLogP of 5.58, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dimethylquinolin-3-ol;3-hydroxy-2,6-dimethylquinoline-4-carboxylic acid is sourced from PubChem (CID 161108335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).