2-(4-aminophenyl)selanyl-3-methylnaphthalene-1,4-dione

C17H13NO2Se — CID 155520515

IUPAC2-(4-aminophenyl)selanyl-3-methylnaphthalene-1,4-dione
SMILESCC1=C([Se]c2ccc(N)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO2Se/c1-10-15(19)13-4-2-3-5-14(13)16(20)17(10)21-12-8-6-11(18)7-9-12/h2-9H,18H2,1H3
InChIKeyFHFHPZXUGDHKDX-UHFFFAOYSA-N
MW342.26 g/mol
LogP1.95
Rot. Bonds2

About 2-(4-aminophenyl)selanyl-3-methylnaphthalene-1,4-dione

2-(4-aminophenyl)selanyl-3-methylnaphthalene-1,4-dione (PubChem CID 155520515) has the molecular formula C17H13NO2Se and a molecular weight of 342.26 g/mol. Its IUPAC name is 2-(4-aminophenyl)selanyl-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-aminophenyl)selanyl-3-methylnaphthalene-1,4-dione
PubChem CID155520515
Molecular FormulaC17H13NO2Se
Molecular Weight342.26 g/mol
Exact Mass343.01
IUPAC Name2-(4-aminophenyl)selanyl-3-methylnaphthalene-1,4-dione
SMILESCC1=C([Se]c2ccc(N)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO2Se/c1-10-15(19)13-4-2-3-5-14(13)16(20)17(10)21-12-8-6-11(18)7-9-12/h2-9H,18H2,1H3
InChIKeyFHFHPZXUGDHKDX-UHFFFAOYSA-N
XLogP1.95
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)selanyl-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-(4-aminophenyl)selanyl-3-methylnaphthalene-1,4-dione (CID 155520515) is 2-(4-aminophenyl)selanyl-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(4-aminophenyl)selanyl-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-(4-aminophenyl)selanyl-3-methylnaphthalene-1,4-dione is CC1=C([Se]c2ccc(N)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(4-aminophenyl)selanyl-3-methylnaphthalene-1,4-dione?
The InChIKey is FHFHPZXUGDHKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2Se/c1-10-15(19)13-4-2-3-5-14(13)16(20)17(10)21-12-8-6-11(18)7-9-12/h2-9H,18H2,1H3.
What are the key properties of 2-(4-aminophenyl)selanyl-3-methylnaphthalene-1,4-dione?
2-(4-aminophenyl)selanyl-3-methylnaphthalene-1,4-dione has a molecular weight of 342.26 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)selanyl-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 155520515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).