5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-(4-methylphenyl)selenadiazole

C20H21N3O2Se — CID 11633007

IUPAC5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-(4-methylphenyl)selenadiazole
SMILESCc1ccc(-c2nn[se]c2C(c2ccc(C)cc2)C(C)(C)[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O2Se/c1-13-5-9-15(10-6-13)17(20(3,4)23(24)25)19-18(21-22-26-19)16-11-7-14(2)8-12-16/h5-12,17H,1-4H3
InChIKeySXGHNVOZACRWAJ-UHFFFAOYSA-N
MW414.37 g/mol
LogP4.00
Rot. Bonds5

About 5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-(4-methylphenyl)selenadiazole

5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-(4-methylphenyl)selenadiazole (PubChem CID 11633007) has the molecular formula C20H21N3O2Se and a molecular weight of 414.37 g/mol. Its IUPAC name is 5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-(4-methylphenyl)selenadiazole.

Molecular Properties

Compound Name5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-(4-methylphenyl)selenadiazole
PubChem CID11633007
Molecular FormulaC20H21N3O2Se
Molecular Weight414.37 g/mol
Exact Mass415.08
IUPAC Name5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-(4-methylphenyl)selenadiazole
SMILESCc1ccc(-c2nn[se]c2C(c2ccc(C)cc2)C(C)(C)[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O2Se/c1-13-5-9-15(10-6-13)17(20(3,4)23(24)25)19-18(21-22-26-19)16-11-7-14(2)8-12-16/h5-12,17H,1-4H3
InChIKeySXGHNVOZACRWAJ-UHFFFAOYSA-N
XLogP4.00
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-Bis(4-tert-butylphenyl)selenadiazole
CID 134881671
4-(4-Tert-butylphenyl)-5-phenylselenadiazole
CID 134881695
4-(4-Chlorophenyl)-5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-1,2,3-selenadiazole
CID 139073052
5-[2-Methyl-1-(4-methylphenyl)-2-nitropropyl]-4-phenyl-1,2,3-selenadiazole
CID 139073068
5-(2-Methyl-2-nitro-1-phenylpropyl)-4-phenyl-1,2,3-selenadiazole
CID 139073732
4-(4-Chlorophenyl)-5-[1-(4-chlorophenyl)-2-methyl-2-nitropropyl]-1,2,3-selenadiazole
CID 139074294
5-(2-Nitro-1-phenylbutyl)-4-phenyl-1,2,3-selenadiazole
CID 139083082
5-[1-(4-Methylphenyl)-2-nitrobutyl]-4-phenyl-1,2,3-selenadiazole
CID 139085247
5-(2-Methyl-2-nitro-1-phenylpropyl)-4-phenylselenadiazole
CID 11509285
5-[2-Methyl-1-(4-methylphenyl)-2-nitropropyl]-4-phenylselenadiazole
CID 11603704
4-(4-Chlorophenyl)-5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]selenadiazole
CID 11633471
4-(4-Chlorophenyl)-5-[1-(4-chlorophenyl)-2-methyl-2-nitropropyl]selenadiazole
CID 11712183

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-(4-methylphenyl)selenadiazole?
The IUPAC name of 5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-(4-methylphenyl)selenadiazole (CID 11633007) is 5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-(4-methylphenyl)selenadiazole.
What is the SMILES notation for 5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-(4-methylphenyl)selenadiazole?
The canonical SMILES for 5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-(4-methylphenyl)selenadiazole is Cc1ccc(-c2nn[se]c2C(c2ccc(C)cc2)C(C)(C)[N+](=O)[O-])cc1.
What is the InChIKey of 5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-(4-methylphenyl)selenadiazole?
The InChIKey is SXGHNVOZACRWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2Se/c1-13-5-9-15(10-6-13)17(20(3,4)23(24)25)19-18(21-22-26-19)16-11-7-14(2)8-12-16/h5-12,17H,1-4H3.
What are the key properties of 5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-(4-methylphenyl)selenadiazole?
5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-(4-methylphenyl)selenadiazole has a molecular weight of 414.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-(4-methylphenyl)selenadiazole is sourced from PubChem (CID 11633007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).