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

C18H15N3O4Se — CID 53321848

IUPAC5-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate
SMILESN#C[Se]CCCCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C18H15N3O4Se/c19-11-26-8-3-1-2-7-20-17(22)14-6-4-5-12-9-13(21(24)25)10-15(16(12)14)18(20)23/h4-6,9-10H,1-3,7-8H2
InChIKeyZTCYABBFFUOFJT-UHFFFAOYSA-N
MW416.30 g/mol
LogP3.12
Rot. Bonds7

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

5-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate (PubChem CID 53321848) has the molecular formula C18H15N3O4Se and a molecular weight of 416.30 g/mol. Its IUPAC name is 5-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate.

Molecular Properties

Compound Name5-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate
PubChem CID53321848
Molecular FormulaC18H15N3O4Se
Molecular Weight416.30 g/mol
Exact Mass417.02
IUPAC Name5-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate
SMILESN#C[Se]CCCCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C18H15N3O4Se/c19-11-26-8-3-1-2-7-20-17(22)14-6-4-5-12-9-13(21(24)25)10-15(16(12)14)18(20)23/h4-6,9-10H,1-3,7-8H2
InChIKeyZTCYABBFFUOFJT-UHFFFAOYSA-N
XLogP3.12
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate?
The IUPAC name of 5-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate (CID 53321848) is 5-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate.
What is the SMILES notation for 5-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate?
The canonical SMILES for 5-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate is N#C[Se]CCCCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O.
What is the InChIKey of 5-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate?
The InChIKey is ZTCYABBFFUOFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4Se/c19-11-26-8-3-1-2-7-20-17(22)14-6-4-5-12-9-13(21(24)25)10-15(16(12)14)18(20)23/h4-6,9-10H,1-3,7-8H2.
What are the key properties of 5-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate?
5-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate has a molecular weight of 416.30 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate is sourced from PubChem (CID 53321848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).