2-bromo-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde

C18H17BrN2O2 — CID 170985774

IUPAC2-bromo-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde
SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(Br)c1C=O)C2=O
InChIInChI=1S/C18H17BrN2O2/c1-20(2)13-6-7-14-12(10-13)8-9-21(18(14)23)17-5-3-4-16(19)15(17)11-22/h3-7,10-11H,8-9H2,1-2H3
InChIKeyUJVWUOKQXWGAGZ-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.53
Rot. Bonds3

About 2-bromo-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde

2-bromo-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde (PubChem CID 170985774) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is 2-bromo-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde.

Molecular Properties

Compound Name2-bromo-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde
PubChem CID170985774
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Name2-bromo-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde
SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(Br)c1C=O)C2=O
InChIInChI=1S/C18H17BrN2O2/c1-20(2)13-6-7-14-12(10-13)8-9-21(18(14)23)17-5-3-4-16(19)15(17)11-22/h3-7,10-11H,8-9H2,1-2H3
InChIKeyUJVWUOKQXWGAGZ-UHFFFAOYSA-N
XLogP3.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde?
The IUPAC name of 2-bromo-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde (CID 170985774) is 2-bromo-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde.
What is the SMILES notation for 2-bromo-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde?
The canonical SMILES for 2-bromo-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde is CN(C)c1ccc2c(c1)CCN(c1cccc(Br)c1C=O)C2=O.
What is the InChIKey of 2-bromo-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde?
The InChIKey is UJVWUOKQXWGAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-20(2)13-6-7-14-12(10-13)8-9-21(18(14)23)17-5-3-4-16(19)15(17)11-22/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 2-bromo-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde?
2-bromo-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde has a molecular weight of 373.25 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde is sourced from PubChem (CID 170985774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).