9-bromo-6-[2-(dimethylamino)ethyl]-2H-benzo[h]isoquinolin-1-one

C17H17BrN2O — CID 15983017

IUPAC9-bromo-6-[2-(dimethylamino)ethyl]-2H-benzo[h]isoquinolin-1-one
SMILESCN(C)CCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIInChI=1S/C17H17BrN2O/c1-20(2)8-6-11-9-12-5-7-19-17(21)16(12)15-10-13(18)3-4-14(11)15/h3-5,7,9-10H,6,8H2,1-2H3,(H,19,21)
InChIKeyXJKWACVVLUPVGC-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.55
Rot. Bonds3

About 9-bromo-6-[2-(dimethylamino)ethyl]-2H-benzo[h]isoquinolin-1-one

9-bromo-6-[2-(dimethylamino)ethyl]-2H-benzo[h]isoquinolin-1-one (PubChem CID 15983017) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 9-bromo-6-[2-(dimethylamino)ethyl]-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name9-bromo-6-[2-(dimethylamino)ethyl]-2H-benzo[h]isoquinolin-1-one
PubChem CID15983017
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name9-bromo-6-[2-(dimethylamino)ethyl]-2H-benzo[h]isoquinolin-1-one
SMILESCN(C)CCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIInChI=1S/C17H17BrN2O/c1-20(2)8-6-11-9-12-5-7-19-17(21)16(12)15-10-13(18)3-4-14(11)15/h3-5,7,9-10H,6,8H2,1-2H3,(H,19,21)
InChIKeyXJKWACVVLUPVGC-UHFFFAOYSA-N
XLogP3.55
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-[2-(dimethylamino)ethyl]-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 9-bromo-6-[2-(dimethylamino)ethyl]-2H-benzo[h]isoquinolin-1-one (CID 15983017) is 9-bromo-6-[2-(dimethylamino)ethyl]-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 9-bromo-6-[2-(dimethylamino)ethyl]-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 9-bromo-6-[2-(dimethylamino)ethyl]-2H-benzo[h]isoquinolin-1-one is CN(C)CCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12.
What is the InChIKey of 9-bromo-6-[2-(dimethylamino)ethyl]-2H-benzo[h]isoquinolin-1-one?
The InChIKey is XJKWACVVLUPVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-20(2)8-6-11-9-12-5-7-19-17(21)16(12)15-10-13(18)3-4-14(11)15/h3-5,7,9-10H,6,8H2,1-2H3,(H,19,21).
What are the key properties of 9-bromo-6-[2-(dimethylamino)ethyl]-2H-benzo[h]isoquinolin-1-one?
9-bromo-6-[2-(dimethylamino)ethyl]-2H-benzo[h]isoquinolin-1-one has a molecular weight of 345.24 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-[2-(dimethylamino)ethyl]-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 15983017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).