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

C15H13BrN2O — CID 15982355

IUPAC6-(2-aminoethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one
SMILESNCCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIInChI=1S/C15H13BrN2O/c16-11-1-2-12-9(3-5-17)7-10-4-6-18-15(19)14(10)13(12)8-11/h1-2,4,6-8H,3,5,17H2,(H,18,19)
InChIKeyLKQJSRFIFDDRIE-UHFFFAOYSA-N
MW317.19 g/mol
LogP2.94
Rot. Bonds2

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

6-(2-aminoethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one (PubChem CID 15982355) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 6-(2-aminoethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name6-(2-aminoethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one
PubChem CID15982355
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name6-(2-aminoethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one
SMILESNCCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIInChI=1S/C15H13BrN2O/c16-11-1-2-12-9(3-5-17)7-10-4-6-18-15(19)14(10)13(12)8-11/h1-2,4,6-8H,3,5,17H2,(H,18,19)
InChIKeyLKQJSRFIFDDRIE-UHFFFAOYSA-N
XLogP2.94
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 52.94
H-Bond Donors ≤ 52
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 6-(2-aminoethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 6-(2-aminoethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one (CID 15982355) is 6-(2-aminoethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 6-(2-aminoethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 6-(2-aminoethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one is NCCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12.
What is the InChIKey of 6-(2-aminoethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one?
The InChIKey is LKQJSRFIFDDRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c16-11-1-2-12-9(3-5-17)7-10-4-6-18-15(19)14(10)13(12)8-11/h1-2,4,6-8H,3,5,17H2,(H,18,19).
What are the key properties of 6-(2-aminoethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one?
6-(2-aminoethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one has a molecular weight of 317.19 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 15982355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).