5-[(1S,2R)-1-(4-methylphenyl)-2-nitrobutyl]-4-phenylselenadiazole

C19H19N3O2Se — CID 139085247

IUPAC5-[(1S,2R)-1-(4-methylphenyl)-2-nitrobutyl]-4-phenylselenadiazole
SMILESCC[C@H]([C@H](c1ccc(C)cc1)c1[se]nnc1-c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C19H19N3O2Se/c1-3-16(22(23)24)17(14-11-9-13(2)10-12-14)19-18(20-21-25-19)15-7-5-4-6-8-15/h4-12,16-17H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyCEFVVUOUSORKPU-SJORKVTESA-N
MW400.34 g/mol
LogP3.70
Rot. Bonds6

About 5-[(1S,2R)-1-(4-methylphenyl)-2-nitrobutyl]-4-phenylselenadiazole

5-[(1S,2R)-1-(4-methylphenyl)-2-nitrobutyl]-4-phenylselenadiazole (PubChem CID 139085247) has the molecular formula C19H19N3O2Se and a molecular weight of 400.34 g/mol. Its IUPAC name is 5-[(1S,2R)-1-(4-methylphenyl)-2-nitrobutyl]-4-phenylselenadiazole.

Molecular Properties

Compound Name5-[(1S,2R)-1-(4-methylphenyl)-2-nitrobutyl]-4-phenylselenadiazole
PubChem CID139085247
Molecular FormulaC19H19N3O2Se
Molecular Weight400.34 g/mol
Exact Mass401.06
IUPAC Name5-[(1S,2R)-1-(4-methylphenyl)-2-nitrobutyl]-4-phenylselenadiazole
SMILESCC[C@H]([C@H](c1ccc(C)cc1)c1[se]nnc1-c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C19H19N3O2Se/c1-3-16(22(23)24)17(14-11-9-13(2)10-12-14)19-18(20-21-25-19)15-7-5-4-6-8-15/h4-12,16-17H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyCEFVVUOUSORKPU-SJORKVTESA-N
XLogP3.70
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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-(2-nitro-1-phenylethyl)-5-phenyl-2H-triazole
CID 101386268
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-(2-Methyl-2-nitro-1-phenylpropyl)-4-phenylselenadiazole
CID 11509285
5-[2-Methyl-1-(4-methylphenyl)-2-nitropropyl]-4-phenylselenadiazole
CID 11603704
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

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-1-(4-methylphenyl)-2-nitrobutyl]-4-phenylselenadiazole?
The IUPAC name of 5-[(1S,2R)-1-(4-methylphenyl)-2-nitrobutyl]-4-phenylselenadiazole (CID 139085247) is 5-[(1S,2R)-1-(4-methylphenyl)-2-nitrobutyl]-4-phenylselenadiazole.
What is the SMILES notation for 5-[(1S,2R)-1-(4-methylphenyl)-2-nitrobutyl]-4-phenylselenadiazole?
The canonical SMILES for 5-[(1S,2R)-1-(4-methylphenyl)-2-nitrobutyl]-4-phenylselenadiazole is CC[C@H]([C@H](c1ccc(C)cc1)c1[se]nnc1-c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 5-[(1S,2R)-1-(4-methylphenyl)-2-nitrobutyl]-4-phenylselenadiazole?
The InChIKey is CEFVVUOUSORKPU-SJORKVTESA-N. The full InChI is InChI=1S/C19H19N3O2Se/c1-3-16(22(23)24)17(14-11-9-13(2)10-12-14)19-18(20-21-25-19)15-7-5-4-6-8-15/h4-12,16-17H,3H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 5-[(1S,2R)-1-(4-methylphenyl)-2-nitrobutyl]-4-phenylselenadiazole?
5-[(1S,2R)-1-(4-methylphenyl)-2-nitrobutyl]-4-phenylselenadiazole has a molecular weight of 400.34 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R)-1-(4-methylphenyl)-2-nitrobutyl]-4-phenylselenadiazole is sourced from PubChem (CID 139085247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).