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

C14H16BrNO — CID 919511

IUPAC1-[4-(bromomethyl)-2,2-dimethylquinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2C(CBr)=CC1(C)C
InChIInChI=1S/C14H16BrNO/c1-10(17)16-13-7-5-4-6-12(13)11(9-15)8-14(16,2)3/h4-8H,9H2,1-3H3
InChIKeyZILSMMMCOGBHAT-UHFFFAOYSA-N
MW294.19 g/mol
LogP3.61
Rot. Bonds1

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

1-[4-(bromomethyl)-2,2-dimethylquinolin-1-yl]ethanone (PubChem CID 919511) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2,2-dimethylquinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2,2-dimethylquinolin-1-yl]ethanone
PubChem CID919511
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name1-[4-(bromomethyl)-2,2-dimethylquinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2C(CBr)=CC1(C)C
InChIInChI=1S/C14H16BrNO/c1-10(17)16-13-7-5-4-6-12(13)11(9-15)8-14(16,2)3/h4-8H,9H2,1-3H3
InChIKeyZILSMMMCOGBHAT-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-(bromomethyl)-2,2-dimethylquinolin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2,2-dimethylquinolin-1-yl]ethanone?
The IUPAC name of 1-[4-(bromomethyl)-2,2-dimethylquinolin-1-yl]ethanone (CID 919511) is 1-[4-(bromomethyl)-2,2-dimethylquinolin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(bromomethyl)-2,2-dimethylquinolin-1-yl]ethanone?
The canonical SMILES for 1-[4-(bromomethyl)-2,2-dimethylquinolin-1-yl]ethanone is CC(=O)N1c2ccccc2C(CBr)=CC1(C)C.
What is the InChIKey of 1-[4-(bromomethyl)-2,2-dimethylquinolin-1-yl]ethanone?
The InChIKey is ZILSMMMCOGBHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-10(17)16-13-7-5-4-6-12(13)11(9-15)8-14(16,2)3/h4-8H,9H2,1-3H3.
What are the key properties of 1-[4-(bromomethyl)-2,2-dimethylquinolin-1-yl]ethanone?
1-[4-(bromomethyl)-2,2-dimethylquinolin-1-yl]ethanone has a molecular weight of 294.19 g/mol, XLogP of 3.61, 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-dimethylquinolin-1-yl]ethanone is sourced from PubChem (CID 919511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).