6-bromo-2-ethyl-5,7-dimethyl-1H-quinolin-4-one

C13H14BrNO — CID 107577431

IUPAC6-bromo-2-ethyl-5,7-dimethyl-1H-quinolin-4-one
SMILESCCc1cc(=O)c2c(C)c(Br)c(C)cc2[nH]1
InChIInChI=1S/C13H14BrNO/c1-4-9-6-11(16)12-8(3)13(14)7(2)5-10(12)15-9/h5-6H,4H2,1-3H3,(H,15,16)
InChIKeyXFKXHHHDMSKZEB-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.47
Rot. Bonds1

About 6-bromo-2-ethyl-5,7-dimethyl-1H-quinolin-4-one

6-bromo-2-ethyl-5,7-dimethyl-1H-quinolin-4-one (PubChem CID 107577431) has the molecular formula C13H14BrNO and a molecular weight of 280.17 g/mol. Its IUPAC name is 6-bromo-2-ethyl-5,7-dimethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-bromo-2-ethyl-5,7-dimethyl-1H-quinolin-4-one
PubChem CID107577431
Molecular FormulaC13H14BrNO
Molecular Weight280.17 g/mol
Exact Mass279.03
IUPAC Name6-bromo-2-ethyl-5,7-dimethyl-1H-quinolin-4-one
SMILESCCc1cc(=O)c2c(C)c(Br)c(C)cc2[nH]1
InChIInChI=1S/C13H14BrNO/c1-4-9-6-11(16)12-8(3)13(14)7(2)5-10(12)15-9/h5-6H,4H2,1-3H3,(H,15,16)
InChIKeyXFKXHHHDMSKZEB-UHFFFAOYSA-N
XLogP3.47
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-5,7-dimethyl-1H-quinolin-4-one?
The IUPAC name of 6-bromo-2-ethyl-5,7-dimethyl-1H-quinolin-4-one (CID 107577431) is 6-bromo-2-ethyl-5,7-dimethyl-1H-quinolin-4-one.
What is the SMILES notation for 6-bromo-2-ethyl-5,7-dimethyl-1H-quinolin-4-one?
The canonical SMILES for 6-bromo-2-ethyl-5,7-dimethyl-1H-quinolin-4-one is CCc1cc(=O)c2c(C)c(Br)c(C)cc2[nH]1.
What is the InChIKey of 6-bromo-2-ethyl-5,7-dimethyl-1H-quinolin-4-one?
The InChIKey is XFKXHHHDMSKZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-4-9-6-11(16)12-8(3)13(14)7(2)5-10(12)15-9/h5-6H,4H2,1-3H3,(H,15,16).
What are the key properties of 6-bromo-2-ethyl-5,7-dimethyl-1H-quinolin-4-one?
6-bromo-2-ethyl-5,7-dimethyl-1H-quinolin-4-one has a molecular weight of 280.17 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethyl-5,7-dimethyl-1H-quinolin-4-one is sourced from PubChem (CID 107577431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).