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

C19H18ClN3O2Se — CID 139073052

IUPAC4-(4-chlorophenyl)-5-[(1S)-2-methyl-1-(4-methylphenyl)-2-nitropropyl]selenadiazole
SMILESCc1ccc([C@H](c2[se]nnc2-c2ccc(Cl)cc2)C(C)(C)[N+](=O)[O-])cc1
InChIInChI=1S/C19H18ClN3O2Se/c1-12-4-6-13(7-5-12)16(19(2,3)23(24)25)18-17(21-22-26-18)14-8-10-15(20)11-9-14/h4-11,16H,1-3H3/t16-/m1/s1
InChIKeyGDPYFFDYBGXNCC-MRXNPFEDSA-N
MW434.79 g/mol
LogP4.35
Rot. Bonds5

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

4-(4-chlorophenyl)-5-[(1S)-2-methyl-1-(4-methylphenyl)-2-nitropropyl]selenadiazole (PubChem CID 139073052) has the molecular formula C19H18ClN3O2Se and a molecular weight of 434.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-[(1S)-2-methyl-1-(4-methylphenyl)-2-nitropropyl]selenadiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-[(1S)-2-methyl-1-(4-methylphenyl)-2-nitropropyl]selenadiazole
PubChem CID139073052
Molecular FormulaC19H18ClN3O2Se
Molecular Weight434.79 g/mol
Exact Mass435.03
IUPAC Name4-(4-chlorophenyl)-5-[(1S)-2-methyl-1-(4-methylphenyl)-2-nitropropyl]selenadiazole
SMILESCc1ccc([C@H](c2[se]nnc2-c2ccc(Cl)cc2)C(C)(C)[N+](=O)[O-])cc1
InChIInChI=1S/C19H18ClN3O2Se/c1-12-4-6-13(7-5-12)16(19(2,3)23(24)25)18-17(21-22-26-18)14-8-10-15(20)11-9-14/h4-11,16H,1-3H3/t16-/m1/s1
InChIKeyGDPYFFDYBGXNCC-MRXNPFEDSA-N
XLogP4.35
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.79
LogP ≤ 54.35
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

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
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
4-(4-Chlorophenyl)-5-phenylselenadiazole
CID 150252929
5-(4-Chlorophenyl)-4-phenylselenadiazole
CID 152580220

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-[(1S)-2-methyl-1-(4-methylphenyl)-2-nitropropyl]selenadiazole?
The IUPAC name of 4-(4-chlorophenyl)-5-[(1S)-2-methyl-1-(4-methylphenyl)-2-nitropropyl]selenadiazole (CID 139073052) is 4-(4-chlorophenyl)-5-[(1S)-2-methyl-1-(4-methylphenyl)-2-nitropropyl]selenadiazole.
What is the SMILES notation for 4-(4-chlorophenyl)-5-[(1S)-2-methyl-1-(4-methylphenyl)-2-nitropropyl]selenadiazole?
The canonical SMILES for 4-(4-chlorophenyl)-5-[(1S)-2-methyl-1-(4-methylphenyl)-2-nitropropyl]selenadiazole is Cc1ccc([C@H](c2[se]nnc2-c2ccc(Cl)cc2)C(C)(C)[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-[(1S)-2-methyl-1-(4-methylphenyl)-2-nitropropyl]selenadiazole?
The InChIKey is GDPYFFDYBGXNCC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18ClN3O2Se/c1-12-4-6-13(7-5-12)16(19(2,3)23(24)25)18-17(21-22-26-18)14-8-10-15(20)11-9-14/h4-11,16H,1-3H3/t16-/m1/s1.
What are the key properties of 4-(4-chlorophenyl)-5-[(1S)-2-methyl-1-(4-methylphenyl)-2-nitropropyl]selenadiazole?
4-(4-chlorophenyl)-5-[(1S)-2-methyl-1-(4-methylphenyl)-2-nitropropyl]selenadiazole has a molecular weight of 434.79 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-[(1S)-2-methyl-1-(4-methylphenyl)-2-nitropropyl]selenadiazole is sourced from PubChem (CID 139073052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).