6-(3-aminopropyl)-9-bromo-2H-benzo[h]isoquinolin-1-one

C16H15BrN2O — CID 15982234

IUPAC6-(3-aminopropyl)-9-bromo-2H-benzo[h]isoquinolin-1-one
SMILESNCCCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIInChI=1S/C16H15BrN2O/c17-12-3-4-13-10(2-1-6-18)8-11-5-7-19-16(20)15(11)14(13)9-12/h3-5,7-9H,1-2,6,18H2,(H,19,20)
InChIKeyOPMXQVCSVRUTJY-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.34
Rot. Bonds3

About 6-(3-aminopropyl)-9-bromo-2H-benzo[h]isoquinolin-1-one

6-(3-aminopropyl)-9-bromo-2H-benzo[h]isoquinolin-1-one (PubChem CID 15982234) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 6-(3-aminopropyl)-9-bromo-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name6-(3-aminopropyl)-9-bromo-2H-benzo[h]isoquinolin-1-one
PubChem CID15982234
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name6-(3-aminopropyl)-9-bromo-2H-benzo[h]isoquinolin-1-one
SMILESNCCCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIInChI=1S/C16H15BrN2O/c17-12-3-4-13-10(2-1-6-18)8-11-5-7-19-16(20)15(11)14(13)9-12/h3-5,7-9H,1-2,6,18H2,(H,19,20)
InChIKeyOPMXQVCSVRUTJY-UHFFFAOYSA-N
XLogP3.34
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.34
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-(3-aminopropyl)-9-bromo-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 6-(3-aminopropyl)-9-bromo-2H-benzo[h]isoquinolin-1-one (CID 15982234) is 6-(3-aminopropyl)-9-bromo-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 6-(3-aminopropyl)-9-bromo-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 6-(3-aminopropyl)-9-bromo-2H-benzo[h]isoquinolin-1-one is NCCCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12.
What is the InChIKey of 6-(3-aminopropyl)-9-bromo-2H-benzo[h]isoquinolin-1-one?
The InChIKey is OPMXQVCSVRUTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c17-12-3-4-13-10(2-1-6-18)8-11-5-7-19-16(20)15(11)14(13)9-12/h3-5,7-9H,1-2,6,18H2,(H,19,20).
What are the key properties of 6-(3-aminopropyl)-9-bromo-2H-benzo[h]isoquinolin-1-one?
6-(3-aminopropyl)-9-bromo-2H-benzo[h]isoquinolin-1-one has a molecular weight of 331.21 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropyl)-9-bromo-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 15982234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).