3-[(2-chlorophenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole

C15H10ClN3O3 — CID 874784

IUPAC3-[(2-chlorophenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nc(Cc3ccccc3Cl)no2)cc1
InChIInChI=1S/C15H10ClN3O3/c16-13-4-2-1-3-11(13)9-14-17-15(22-18-14)10-5-7-12(8-6-10)19(20)21/h1-8H,9H2
InChIKeyMPGBJKNSHZPLBF-UHFFFAOYSA-N
MW315.72 g/mol
LogP3.89
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole

3-[(2-chlorophenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 874784) has the molecular formula C15H10ClN3O3 and a molecular weight of 315.72 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID874784
Molecular FormulaC15H10ClN3O3
Molecular Weight315.72 g/mol
Exact Mass315.04
IUPAC Name3-[(2-chlorophenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nc(Cc3ccccc3Cl)no2)cc1
InChIInChI=1S/C15H10ClN3O3/c16-13-4-2-1-3-11(13)9-14-17-15(22-18-14)10-5-7-12(8-6-10)19(20)21/h1-8H,9H2
InChIKeyMPGBJKNSHZPLBF-UHFFFAOYSA-N
XLogP3.89
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[(2-chlorophenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole (CID 874784) is 3-[(2-chlorophenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nc(Cc3ccccc3Cl)no2)cc1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is MPGBJKNSHZPLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3/c16-13-4-2-1-3-11(13)9-14-17-15(22-18-14)10-5-7-12(8-6-10)19(20)21/h1-8H,9H2.
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole?
3-[(2-chlorophenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 315.72 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 874784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).