2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one

C13H16BrNO — CID 71668783

IUPAC2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
SMILESCC(C)(Br)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H16BrNO/c1-13(2,14)12(16)15-8-7-10-5-3-4-6-11(10)9-15/h3-6H,7-9H2,1-2H3
InChIKeyCPZCRUOTCBYSED-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.74
Rot. Bonds1

About 2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one

2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one (PubChem CID 71668783) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
PubChem CID71668783
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
SMILESCC(C)(Br)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H16BrNO/c1-13(2,14)12(16)15-8-7-10-5-3-4-6-11(10)9-15/h3-6H,7-9H2,1-2H3
InChIKeyCPZCRUOTCBYSED-UHFFFAOYSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834313
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959834
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(4-methylphenyl)propan-1-one;methanol
CID 143161512
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpentan-1-one
CID 60846487
N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2942390
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide
CID 108963943
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide
CID 108963961
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
CID 11264387
3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 11492360
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide
CID 108957012

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one?
The IUPAC name of 2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one (CID 71668783) is 2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one is CC(C)(Br)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one?
The InChIKey is CPZCRUOTCBYSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-13(2,14)12(16)15-8-7-10-5-3-4-6-11(10)9-15/h3-6H,7-9H2,1-2H3.
What are the key properties of 2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one?
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one has a molecular weight of 282.18 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 71668783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).