5-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate

C18H15ClN2O2Se — CID 53324516

IUPAC5-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate
SMILESN#C[Se]CCCCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIInChI=1S/C18H15ClN2O2Se/c19-15-8-7-14-16-12(15)5-4-6-13(16)17(22)21(18(14)23)9-2-1-3-10-24-11-20/h4-8H,1-3,9-10H2
InChIKeyCIFYQIGQBITDRZ-UHFFFAOYSA-N
MW405.74 g/mol
LogP3.86
Rot. Bonds6

About 5-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate

5-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate (PubChem CID 53324516) has the molecular formula C18H15ClN2O2Se and a molecular weight of 405.74 g/mol. Its IUPAC name is 5-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate.

Molecular Properties

Compound Name5-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate
PubChem CID53324516
Molecular FormulaC18H15ClN2O2Se
Molecular Weight405.74 g/mol
Exact Mass406.00
IUPAC Name5-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate
SMILESN#C[Se]CCCCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIInChI=1S/C18H15ClN2O2Se/c19-15-8-7-14-16-12(15)5-4-6-13(16)17(22)21(18(14)23)9-2-1-3-10-24-11-20/h4-8H,1-3,9-10H2
InChIKeyCIFYQIGQBITDRZ-UHFFFAOYSA-N
XLogP3.86
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.74
LogP ≤ 53.86
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-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate?
The IUPAC name of 5-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate (CID 53324516) is 5-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate.
What is the SMILES notation for 5-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate?
The canonical SMILES for 5-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate is N#C[Se]CCCCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O.
What is the InChIKey of 5-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate?
The InChIKey is CIFYQIGQBITDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2Se/c19-15-8-7-14-16-12(15)5-4-6-13(16)17(22)21(18(14)23)9-2-1-3-10-24-11-20/h4-8H,1-3,9-10H2.
What are the key properties of 5-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate?
5-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate has a molecular weight of 405.74 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate is sourced from PubChem (CID 53324516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).