6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid

C13H12BrNO2 — CID 21061136

IUPAC6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid
SMILESCCc1c(C)nc2ccc(Br)cc2c1C(=O)O
InChIInChI=1S/C13H12BrNO2/c1-3-9-7(2)15-11-5-4-8(14)6-10(11)12(9)13(16)17/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyMYCFVKGRCBTASP-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.57
Rot. Bonds2

About 6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid

6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid (PubChem CID 21061136) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid
PubChem CID21061136
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid
SMILESCCc1c(C)nc2ccc(Br)cc2c1C(=O)O
InChIInChI=1S/C13H12BrNO2/c1-3-9-7(2)15-11-5-4-8(14)6-10(11)12(9)13(16)17/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyMYCFVKGRCBTASP-UHFFFAOYSA-N
XLogP3.57
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid (CID 21061136) is 6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid is CCc1c(C)nc2ccc(Br)cc2c1C(=O)O.
What is the InChIKey of 6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid?
The InChIKey is MYCFVKGRCBTASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-3-9-7(2)15-11-5-4-8(14)6-10(11)12(9)13(16)17/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of 6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid?
6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid has a molecular weight of 294.15 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 21061136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).