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

C18H15Cl2N3O2Se — CID 139074294

IUPAC4-(4-chlorophenyl)-5-[(1S)-1-(4-chlorophenyl)-2-methyl-2-nitropropyl]selenadiazole
SMILESCC(C)([C@H](c1ccc(Cl)cc1)c1[se]nnc1-c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C18H15Cl2N3O2Se/c1-18(2,23(24)25)15(11-3-7-13(19)8-4-11)17-16(21-22-26-17)12-5-9-14(20)10-6-12/h3-10,15H,1-2H3/t15-/m1/s1
InChIKeyUPFKLSFRVZLFJN-OAHLLOKOSA-N
MW455.20 g/mol
LogP4.69
Rot. Bonds5

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

4-(4-chlorophenyl)-5-[(1S)-1-(4-chlorophenyl)-2-methyl-2-nitropropyl]selenadiazole (PubChem CID 139074294) has the molecular formula C18H15Cl2N3O2Se and a molecular weight of 455.20 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-[(1S)-1-(4-chlorophenyl)-2-methyl-2-nitropropyl]selenadiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-[(1S)-1-(4-chlorophenyl)-2-methyl-2-nitropropyl]selenadiazole
PubChem CID139074294
Molecular FormulaC18H15Cl2N3O2Se
Molecular Weight455.20 g/mol
Exact Mass454.97
IUPAC Name4-(4-chlorophenyl)-5-[(1S)-1-(4-chlorophenyl)-2-methyl-2-nitropropyl]selenadiazole
SMILESCC(C)([C@H](c1ccc(Cl)cc1)c1[se]nnc1-c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C18H15Cl2N3O2Se/c1-18(2,23(24)25)15(11-3-7-13(19)8-4-11)17-16(21-22-26-17)12-5-9-14(20)10-6-12/h3-10,15H,1-2H3/t15-/m1/s1
InChIKeyUPFKLSFRVZLFJN-OAHLLOKOSA-N
XLogP4.69
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.20
LogP ≤ 54.69
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-[(1S)-1-(4-chlorophenyl)-2-methyl-2-nitropropyl]selenadiazole?
The IUPAC name of 4-(4-chlorophenyl)-5-[(1S)-1-(4-chlorophenyl)-2-methyl-2-nitropropyl]selenadiazole (CID 139074294) is 4-(4-chlorophenyl)-5-[(1S)-1-(4-chlorophenyl)-2-methyl-2-nitropropyl]selenadiazole.
What is the SMILES notation for 4-(4-chlorophenyl)-5-[(1S)-1-(4-chlorophenyl)-2-methyl-2-nitropropyl]selenadiazole?
The canonical SMILES for 4-(4-chlorophenyl)-5-[(1S)-1-(4-chlorophenyl)-2-methyl-2-nitropropyl]selenadiazole is CC(C)([C@H](c1ccc(Cl)cc1)c1[se]nnc1-c1ccc(Cl)cc1)[N+](=O)[O-].
What is the InChIKey of 4-(4-chlorophenyl)-5-[(1S)-1-(4-chlorophenyl)-2-methyl-2-nitropropyl]selenadiazole?
The InChIKey is UPFKLSFRVZLFJN-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2Se/c1-18(2,23(24)25)15(11-3-7-13(19)8-4-11)17-16(21-22-26-17)12-5-9-14(20)10-6-12/h3-10,15H,1-2H3/t15-/m1/s1.
What are the key properties of 4-(4-chlorophenyl)-5-[(1S)-1-(4-chlorophenyl)-2-methyl-2-nitropropyl]selenadiazole?
4-(4-chlorophenyl)-5-[(1S)-1-(4-chlorophenyl)-2-methyl-2-nitropropyl]selenadiazole has a molecular weight of 455.20 g/mol, XLogP of 4.69, 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)-1-(4-chlorophenyl)-2-methyl-2-nitropropyl]selenadiazole is sourced from PubChem (CID 139074294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).