3-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)propyl selenocyanate

C18H20N2O3Se — CID 46854848

IUPAC3-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)propyl selenocyanate
SMILESCOc1ccc2c(c1)CCCC21CC(=O)N(CCC[Se]C#N)C1=O
InChIInChI=1S/C18H20N2O3Se/c1-23-14-5-6-15-13(10-14)4-2-7-18(15)11-16(21)20(17(18)22)8-3-9-24-12-19/h5-6,10H,2-4,7-9,11H2,1H3
InChIKeyIGTVAFJUURTEDA-UHFFFAOYSA-N
MW391.33 g/mol
LogP2.02
Rot. Bonds5

About 3-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)propyl selenocyanate

3-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)propyl selenocyanate (PubChem CID 46854848) has the molecular formula C18H20N2O3Se and a molecular weight of 391.33 g/mol. Its IUPAC name is 3-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)propyl selenocyanate.

Molecular Properties

Compound Name3-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)propyl selenocyanate
PubChem CID46854848
Molecular FormulaC18H20N2O3Se
Molecular Weight391.33 g/mol
Exact Mass392.06
IUPAC Name3-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)propyl selenocyanate
SMILESCOc1ccc2c(c1)CCCC21CC(=O)N(CCC[Se]C#N)C1=O
InChIInChI=1S/C18H20N2O3Se/c1-23-14-5-6-15-13(10-14)4-2-7-18(15)11-16(21)20(17(18)22)8-3-9-24-12-19/h5-6,10H,2-4,7-9,11H2,1H3
InChIKeyIGTVAFJUURTEDA-UHFFFAOYSA-N
XLogP2.02
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)propyl selenocyanate?
The IUPAC name of 3-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)propyl selenocyanate (CID 46854848) is 3-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)propyl selenocyanate.
What is the SMILES notation for 3-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)propyl selenocyanate?
The canonical SMILES for 3-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)propyl selenocyanate is COc1ccc2c(c1)CCCC21CC(=O)N(CCC[Se]C#N)C1=O.
What is the InChIKey of 3-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)propyl selenocyanate?
The InChIKey is IGTVAFJUURTEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3Se/c1-23-14-5-6-15-13(10-14)4-2-7-18(15)11-16(21)20(17(18)22)8-3-9-24-12-19/h5-6,10H,2-4,7-9,11H2,1H3.
What are the key properties of 3-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)propyl selenocyanate?
3-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)propyl selenocyanate has a molecular weight of 391.33 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)propyl selenocyanate is sourced from PubChem (CID 46854848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).