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

C16H13BrN2O — CID 57455474

IUPAC6-(aziridin-1-ylmethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(CN3CC3)c3ccc(Br)cc3c12
InChIInChI=1S/C16H13BrN2O/c17-12-1-2-13-11(9-19-5-6-19)7-10-3-4-18-16(20)15(10)14(13)8-12/h1-4,7-8H,5-6,9H2,(H,18,20)
InChIKeyUKVKVLNSBWAZQC-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.26
Rot. Bonds2

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

6-(aziridin-1-ylmethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one (PubChem CID 57455474) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 6-(aziridin-1-ylmethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name6-(aziridin-1-ylmethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one
PubChem CID57455474
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name6-(aziridin-1-ylmethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(CN3CC3)c3ccc(Br)cc3c12
InChIInChI=1S/C16H13BrN2O/c17-12-1-2-13-11(9-19-5-6-19)7-10-3-4-18-16(20)15(10)14(13)8-12/h1-4,7-8H,5-6,9H2,(H,18,20)
InChIKeyUKVKVLNSBWAZQC-UHFFFAOYSA-N
XLogP3.26
TPSA35.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(aziridin-1-ylmethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 6-(aziridin-1-ylmethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one (CID 57455474) is 6-(aziridin-1-ylmethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 6-(aziridin-1-ylmethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 6-(aziridin-1-ylmethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one is O=c1[nH]ccc2cc(CN3CC3)c3ccc(Br)cc3c12.
What is the InChIKey of 6-(aziridin-1-ylmethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one?
The InChIKey is UKVKVLNSBWAZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c17-12-1-2-13-11(9-19-5-6-19)7-10-3-4-18-16(20)15(10)14(13)8-12/h1-4,7-8H,5-6,9H2,(H,18,20).
What are the key properties of 6-(aziridin-1-ylmethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one?
6-(aziridin-1-ylmethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one has a molecular weight of 329.20 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aziridin-1-ylmethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 57455474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).