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

C19H19N3O2Se — CID 11603704

IUPAC5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-phenylselenadiazole
SMILESCc1ccc(C(c2[se]nnc2-c2ccccc2)C(C)(C)[N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O2Se/c1-13-9-11-14(12-10-13)16(19(2,3)22(23)24)18-17(20-21-25-18)15-7-5-4-6-8-15/h4-12,16H,1-3H3
InChIKeyZKGJOOFTUGMRRM-UHFFFAOYSA-N
MW400.34 g/mol
LogP3.70
Rot. Bonds5

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

5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-phenylselenadiazole (PubChem CID 11603704) has the molecular formula C19H19N3O2Se and a molecular weight of 400.34 g/mol. Its IUPAC name is 5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-phenylselenadiazole.

Molecular Properties

Compound Name5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-phenylselenadiazole
PubChem CID11603704
Molecular FormulaC19H19N3O2Se
Molecular Weight400.34 g/mol
Exact Mass401.06
IUPAC Name5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-phenylselenadiazole
SMILESCc1ccc(C(c2[se]nnc2-c2ccccc2)C(C)(C)[N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O2Se/c1-13-9-11-14(12-10-13)16(19(2,3)22(23)24)18-17(20-21-25-18)15-7-5-4-6-8-15/h4-12,16H,1-3H3
InChIKeyZKGJOOFTUGMRRM-UHFFFAOYSA-N
XLogP3.70
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.70
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-(4-methylphenyl)selenadiazole
CID 11633007
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-phenylselenadiazole?
The IUPAC name of 5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-phenylselenadiazole (CID 11603704) is 5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-phenylselenadiazole.
What is the SMILES notation for 5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-phenylselenadiazole?
The canonical SMILES for 5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-phenylselenadiazole is Cc1ccc(C(c2[se]nnc2-c2ccccc2)C(C)(C)[N+](=O)[O-])cc1.
What is the InChIKey of 5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-phenylselenadiazole?
The InChIKey is ZKGJOOFTUGMRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2Se/c1-13-9-11-14(12-10-13)16(19(2,3)22(23)24)18-17(20-21-25-18)15-7-5-4-6-8-15/h4-12,16H,1-3H3.
What are the key properties of 5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-phenylselenadiazole?
5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-4-phenylselenadiazole has a molecular weight of 400.34 g/mol, XLogP of 3.70, 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-phenylselenadiazole is sourced from PubChem (CID 11603704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).