5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate

C18H16N2O2Se — CID 11983313

IUPAC5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate
SMILESN#C[Se]CCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C18H16N2O2Se/c19-12-23-11-3-1-2-10-20-17(21)14-8-4-6-13-7-5-9-15(16(13)14)18(20)22/h4-9H,1-3,10-11H2
InChIKeyZARZXRPNKWQSQB-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.21
Rot. Bonds6

About 5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate

5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate (PubChem CID 11983313) has the molecular formula C18H16N2O2Se and a molecular weight of 371.30 g/mol. Its IUPAC name is 5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate.

Molecular Properties

Compound Name5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate
PubChem CID11983313
Molecular FormulaC18H16N2O2Se
Molecular Weight371.30 g/mol
Exact Mass372.04
IUPAC Name5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate
SMILESN#C[Se]CCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C18H16N2O2Se/c19-12-23-11-3-1-2-10-20-17(21)14-8-4-6-13-7-5-9-15(16(13)14)18(20)22/h4-9H,1-3,10-11H2
InChIKeyZARZXRPNKWQSQB-UHFFFAOYSA-N
XLogP3.21
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate?
The IUPAC name of 5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate (CID 11983313) is 5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate.
What is the SMILES notation for 5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate?
The canonical SMILES for 5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate is N#C[Se]CCCCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate?
The InChIKey is ZARZXRPNKWQSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2Se/c19-12-23-11-3-1-2-10-20-17(21)14-8-4-6-13-7-5-9-15(16(13)14)18(20)22/h4-9H,1-3,10-11H2.
What are the key properties of 5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate?
5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate has a molecular weight of 371.30 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate is sourced from PubChem (CID 11983313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).