1-[4-(bromomethyl)-2,2,6-trimethylquinolin-1-yl]ethanone

C15H18BrNO — CID 54493434

IUPAC1-[4-(bromomethyl)-2,2,6-trimethylquinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(C)cc2C(CBr)=CC1(C)C
InChIInChI=1S/C15H18BrNO/c1-10-5-6-14-13(7-10)12(9-16)8-15(3,4)17(14)11(2)18/h5-8H,9H2,1-4H3
InChIKeyXXJVIIVMXAQOBT-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.92
Rot. Bonds1

About 1-[4-(bromomethyl)-2,2,6-trimethylquinolin-1-yl]ethanone

1-[4-(bromomethyl)-2,2,6-trimethylquinolin-1-yl]ethanone (PubChem CID 54493434) has the molecular formula C15H18BrNO and a molecular weight of 308.22 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2,2,6-trimethylquinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2,2,6-trimethylquinolin-1-yl]ethanone
PubChem CID54493434
Molecular FormulaC15H18BrNO
Molecular Weight308.22 g/mol
Exact Mass307.06
IUPAC Name1-[4-(bromomethyl)-2,2,6-trimethylquinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(C)cc2C(CBr)=CC1(C)C
InChIInChI=1S/C15H18BrNO/c1-10-5-6-14-13(7-10)12(9-16)8-15(3,4)17(14)11(2)18/h5-8H,9H2,1-4H3
InChIKeyXXJVIIVMXAQOBT-UHFFFAOYSA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2,2,6-trimethylquinolin-1-yl]ethanone?
The IUPAC name of 1-[4-(bromomethyl)-2,2,6-trimethylquinolin-1-yl]ethanone (CID 54493434) is 1-[4-(bromomethyl)-2,2,6-trimethylquinolin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(bromomethyl)-2,2,6-trimethylquinolin-1-yl]ethanone?
The canonical SMILES for 1-[4-(bromomethyl)-2,2,6-trimethylquinolin-1-yl]ethanone is CC(=O)N1c2ccc(C)cc2C(CBr)=CC1(C)C.
What is the InChIKey of 1-[4-(bromomethyl)-2,2,6-trimethylquinolin-1-yl]ethanone?
The InChIKey is XXJVIIVMXAQOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO/c1-10-5-6-14-13(7-10)12(9-16)8-15(3,4)17(14)11(2)18/h5-8H,9H2,1-4H3.
What are the key properties of 1-[4-(bromomethyl)-2,2,6-trimethylquinolin-1-yl]ethanone?
1-[4-(bromomethyl)-2,2,6-trimethylquinolin-1-yl]ethanone has a molecular weight of 308.22 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2,2,6-trimethylquinolin-1-yl]ethanone is sourced from PubChem (CID 54493434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).