(7-methyl-5,8-dioxonaphthalen-2-yl)methyl selenocyanate

C13H9NO2Se — CID 51040810

IUPAC(7-methyl-5,8-dioxonaphthalen-2-yl)methyl selenocyanate
SMILESCC1=CC(=O)c2ccc(C[Se]C#N)cc2C1=O
InChIInChI=1S/C13H9NO2Se/c1-8-4-12(15)10-3-2-9(6-17-7-14)5-11(10)13(8)16/h2-5H,6H2,1H3
InChIKeyPVDDQOZZNAYVCF-UHFFFAOYSA-N
MW290.18 g/mol
LogP1.70
Rot. Bonds2

About (7-methyl-5,8-dioxonaphthalen-2-yl)methyl selenocyanate

(7-methyl-5,8-dioxonaphthalen-2-yl)methyl selenocyanate (PubChem CID 51040810) has the molecular formula C13H9NO2Se and a molecular weight of 290.18 g/mol. Its IUPAC name is (7-methyl-5,8-dioxonaphthalen-2-yl)methyl selenocyanate.

Molecular Properties

Compound Name(7-methyl-5,8-dioxonaphthalen-2-yl)methyl selenocyanate
PubChem CID51040810
Molecular FormulaC13H9NO2Se
Molecular Weight290.18 g/mol
Exact Mass290.98
IUPAC Name(7-methyl-5,8-dioxonaphthalen-2-yl)methyl selenocyanate
SMILESCC1=CC(=O)c2ccc(C[Se]C#N)cc2C1=O
InChIInChI=1S/C13H9NO2Se/c1-8-4-12(15)10-3-2-9(6-17-7-14)5-11(10)13(8)16/h2-5H,6H2,1H3
InChIKeyPVDDQOZZNAYVCF-UHFFFAOYSA-N
XLogP1.70
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-5,8-dioxonaphthalen-2-yl)methyl selenocyanate?
The IUPAC name of (7-methyl-5,8-dioxonaphthalen-2-yl)methyl selenocyanate (CID 51040810) is (7-methyl-5,8-dioxonaphthalen-2-yl)methyl selenocyanate.
What is the SMILES notation for (7-methyl-5,8-dioxonaphthalen-2-yl)methyl selenocyanate?
The canonical SMILES for (7-methyl-5,8-dioxonaphthalen-2-yl)methyl selenocyanate is CC1=CC(=O)c2ccc(C[Se]C#N)cc2C1=O.
What is the InChIKey of (7-methyl-5,8-dioxonaphthalen-2-yl)methyl selenocyanate?
The InChIKey is PVDDQOZZNAYVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2Se/c1-8-4-12(15)10-3-2-9(6-17-7-14)5-11(10)13(8)16/h2-5H,6H2,1H3.
What are the key properties of (7-methyl-5,8-dioxonaphthalen-2-yl)methyl selenocyanate?
(7-methyl-5,8-dioxonaphthalen-2-yl)methyl selenocyanate has a molecular weight of 290.18 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5,8-dioxonaphthalen-2-yl)methyl selenocyanate is sourced from PubChem (CID 51040810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).