6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid

C12H10BrNO3 — CID 107577353

IUPAC6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCc1cc2[nH]cc(C(=O)O)c(=O)c2c(C)c1Br
InChIInChI=1S/C12H10BrNO3/c1-5-3-8-9(6(2)10(5)13)11(15)7(4-14-8)12(16)17/h3-4H,1-2H3,(H,14,15)(H,16,17)
InChIKeyPHTCFWXOPIKZQO-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.61
Rot. Bonds1

About 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid

6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 107577353) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID107577353
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCc1cc2[nH]cc(C(=O)O)c(=O)c2c(C)c1Br
InChIInChI=1S/C12H10BrNO3/c1-5-3-8-9(6(2)10(5)13)11(15)7(4-14-8)12(16)17/h3-4H,1-2H3,(H,14,15)(H,16,17)
InChIKeyPHTCFWXOPIKZQO-UHFFFAOYSA-N
XLogP2.61
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid (CID 107577353) is 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid is Cc1cc2[nH]cc(C(=O)O)c(=O)c2c(C)c1Br.
What is the InChIKey of 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is PHTCFWXOPIKZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-5-3-8-9(6(2)10(5)13)11(15)7(4-14-8)12(16)17/h3-4H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid?
6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 296.12 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 107577353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).