3-(bromomethyl)-8-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one;ethane

C19H22BrNO — CID 123783575

IUPAC3-(bromomethyl)-8-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one;ethane
SMILESCC.Cc1cccc2c1C(=O)N(c1ccccc1)C(CBr)C2
InChIInChI=1S/C17H16BrNO.C2H6/c1-12-6-5-7-13-10-15(11-18)19(17(20)16(12)13)14-8-3-2-4-9-14;1-2/h2-9,15H,10-11H2,1H3;1-2H3
InChIKeyCOUORERFWMRSEO-UHFFFAOYSA-N
MW360.30 g/mol
LogP4.99
Rot. Bonds2

About 3-(bromomethyl)-8-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one;ethane

3-(bromomethyl)-8-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one;ethane (PubChem CID 123783575) has the molecular formula C19H22BrNO and a molecular weight of 360.30 g/mol. Its IUPAC name is 3-(bromomethyl)-8-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one;ethane.

Molecular Properties

Compound Name3-(bromomethyl)-8-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one;ethane
PubChem CID123783575
Molecular FormulaC19H22BrNO
Molecular Weight360.30 g/mol
Exact Mass359.09
IUPAC Name3-(bromomethyl)-8-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one;ethane
SMILESCC.Cc1cccc2c1C(=O)N(c1ccccc1)C(CBr)C2
InChIInChI=1S/C17H16BrNO.C2H6/c1-12-6-5-7-13-10-15(11-18)19(17(20)16(12)13)14-8-3-2-4-9-14;1-2/h2-9,15H,10-11H2,1H3;1-2H3
InChIKeyCOUORERFWMRSEO-UHFFFAOYSA-N
XLogP4.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 54.99
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 3-(bromomethyl)-8-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one;ethane?
The IUPAC name of 3-(bromomethyl)-8-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one;ethane (CID 123783575) is 3-(bromomethyl)-8-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one;ethane.
What is the SMILES notation for 3-(bromomethyl)-8-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one;ethane?
The canonical SMILES for 3-(bromomethyl)-8-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one;ethane is CC.Cc1cccc2c1C(=O)N(c1ccccc1)C(CBr)C2.
What is the InChIKey of 3-(bromomethyl)-8-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one;ethane?
The InChIKey is COUORERFWMRSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO.C2H6/c1-12-6-5-7-13-10-15(11-18)19(17(20)16(12)13)14-8-3-2-4-9-14;1-2/h2-9,15H,10-11H2,1H3;1-2H3.
What are the key properties of 3-(bromomethyl)-8-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one;ethane?
3-(bromomethyl)-8-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one;ethane has a molecular weight of 360.30 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-8-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one;ethane is sourced from PubChem (CID 123783575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).