2-(4-chlorophenyl)-3-(2,4-dinitrophenyl)-5-propyl-2H-1,3,4-oxadiazole

C17H15ClN4O5 — CID 12848170

IUPAC2-(4-chlorophenyl)-3-(2,4-dinitrophenyl)-5-propyl-2H-1,3,4-oxadiazole
SMILESCCCC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(c2ccc(Cl)cc2)O1
InChIInChI=1S/C17H15ClN4O5/c1-2-3-16-19-20(17(27-16)11-4-6-12(18)7-5-11)14-9-8-13(21(23)24)10-15(14)22(25)26/h4-10,17H,2-3H2,1H3
InChIKeyBISLHQPBQLQYTR-UHFFFAOYSA-N
MW390.78 g/mol
LogP4.81
Rot. Bonds6

About 2-(4-chlorophenyl)-3-(2,4-dinitrophenyl)-5-propyl-2H-1,3,4-oxadiazole

2-(4-chlorophenyl)-3-(2,4-dinitrophenyl)-5-propyl-2H-1,3,4-oxadiazole (PubChem CID 12848170) has the molecular formula C17H15ClN4O5 and a molecular weight of 390.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2,4-dinitrophenyl)-5-propyl-2H-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(2,4-dinitrophenyl)-5-propyl-2H-1,3,4-oxadiazole
PubChem CID12848170
Molecular FormulaC17H15ClN4O5
Molecular Weight390.78 g/mol
Exact Mass390.07
IUPAC Name2-(4-chlorophenyl)-3-(2,4-dinitrophenyl)-5-propyl-2H-1,3,4-oxadiazole
SMILESCCCC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(c2ccc(Cl)cc2)O1
InChIInChI=1S/C17H15ClN4O5/c1-2-3-16-19-20(17(27-16)11-4-6-12(18)7-5-11)14-9-8-13(21(23)24)10-15(14)22(25)26/h4-10,17H,2-3H2,1H3
InChIKeyBISLHQPBQLQYTR-UHFFFAOYSA-N
XLogP4.81
TPSA111.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2-(4-chlorophenyl)-3-(2,4-dinitrophenyl)-5-propyl-2H-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-3-(2,4-dinitrophenyl)-5-propyl-2H-1,3,4-oxadiazole (CID 12848170) is 2-(4-chlorophenyl)-3-(2,4-dinitrophenyl)-5-propyl-2H-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(2,4-dinitrophenyl)-5-propyl-2H-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-3-(2,4-dinitrophenyl)-5-propyl-2H-1,3,4-oxadiazole is CCCC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(c2ccc(Cl)cc2)O1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2,4-dinitrophenyl)-5-propyl-2H-1,3,4-oxadiazole?
The InChIKey is BISLHQPBQLQYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O5/c1-2-3-16-19-20(17(27-16)11-4-6-12(18)7-5-11)14-9-8-13(21(23)24)10-15(14)22(25)26/h4-10,17H,2-3H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(2,4-dinitrophenyl)-5-propyl-2H-1,3,4-oxadiazole?
2-(4-chlorophenyl)-3-(2,4-dinitrophenyl)-5-propyl-2H-1,3,4-oxadiazole has a molecular weight of 390.78 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(2,4-dinitrophenyl)-5-propyl-2H-1,3,4-oxadiazole is sourced from PubChem (CID 12848170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).