(6-methoxy-2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)methyl selenocyanate

C14H14N2O3Se — CID 172557865

IUPAC(6-methoxy-2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)methyl selenocyanate
SMILESCOc1ccc2c(c1)C(C)(C[Se]C#N)C(=O)N(C)C2=O
InChIInChI=1S/C14H14N2O3Se/c1-14(7-20-8-15)11-6-9(19-3)4-5-10(11)12(17)16(2)13(14)18/h4-6H,7H2,1-3H3
InChIKeyHKXMYCOOACKIAM-UHFFFAOYSA-N
MW337.24 g/mol
LogP1.17
Rot. Bonds3

About (6-methoxy-2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)methyl selenocyanate

(6-methoxy-2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)methyl selenocyanate (PubChem CID 172557865) has the molecular formula C14H14N2O3Se and a molecular weight of 337.24 g/mol. Its IUPAC name is (6-methoxy-2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)methyl selenocyanate.

Molecular Properties

Compound Name(6-methoxy-2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)methyl selenocyanate
PubChem CID172557865
Molecular FormulaC14H14N2O3Se
Molecular Weight337.24 g/mol
Exact Mass338.02
IUPAC Name(6-methoxy-2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)methyl selenocyanate
SMILESCOc1ccc2c(c1)C(C)(C[Se]C#N)C(=O)N(C)C2=O
InChIInChI=1S/C14H14N2O3Se/c1-14(7-20-8-15)11-6-9(19-3)4-5-10(11)12(17)16(2)13(14)18/h4-6H,7H2,1-3H3
InChIKeyHKXMYCOOACKIAM-UHFFFAOYSA-N
XLogP1.17
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Methyl-4-methoxy-1,8-naphthalimide
CID 18640
N-Methylcorydaldine
CID 303906
2-(4-Methoxy-benzyl)-4H-isoquinoline-1,3-dione
CID 1475552
7-Methoxy-3,4-dihydroisoquinolin-1(2H)-one
CID 13521672
3-((dimethylamino)methyl)-6-methoxy-2-methyl-4-phenylisoquinolin-1(2H)-one
CID 9840150
(11aR)-9-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 11416698
7-[3-(Diethylamino)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 141485889
6,7-Dimethoxy-2-methylisoquinoline-1,3,4-trione
CID 12661260
6-[(E)-2-(aminomethyl)-3-fluoro-allyloxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 142460816
6-[(E)-2-(aminomethyl)-3-fluoro-allyloxy]-2-(2-methoxyethyl)-3,4-dihydro isoquinolin-1-one
CID 142613403
6-[(Z)-2-(aminomethyl)-3-fluoro-allyloxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 142613417
6-[(Z)-2-(aminomethyl)-3-fluoro-allyloxy]-2-(2-methoxyethyl)-3,4-dihydro isoquinolin-1-one
CID 142613421

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)methyl selenocyanate?
The IUPAC name of (6-methoxy-2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)methyl selenocyanate (CID 172557865) is (6-methoxy-2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)methyl selenocyanate.
What is the SMILES notation for (6-methoxy-2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)methyl selenocyanate?
The canonical SMILES for (6-methoxy-2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)methyl selenocyanate is COc1ccc2c(c1)C(C)(C[Se]C#N)C(=O)N(C)C2=O.
What is the InChIKey of (6-methoxy-2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)methyl selenocyanate?
The InChIKey is HKXMYCOOACKIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3Se/c1-14(7-20-8-15)11-6-9(19-3)4-5-10(11)12(17)16(2)13(14)18/h4-6H,7H2,1-3H3.
What are the key properties of (6-methoxy-2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)methyl selenocyanate?
(6-methoxy-2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)methyl selenocyanate has a molecular weight of 337.24 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)methyl selenocyanate is sourced from PubChem (CID 172557865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).