5-(4-chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole

C15H10ClN3O3 — CID 891547

IUPAC5-(4-chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(-c3ccc(Cl)cc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C15H10ClN3O3/c1-9-3-2-4-10(7-9)14-17-15(22-18-14)12-6-5-11(16)8-13(12)19(20)21/h2-8H,1H3
InChIKeyUDQNRNORWMFBSW-UHFFFAOYSA-N
MW315.72 g/mol
LogP4.27
Rot. Bonds3

About 5-(4-chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole

5-(4-chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 891547) has the molecular formula C15H10ClN3O3 and a molecular weight of 315.72 g/mol. Its IUPAC name is 5-(4-chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID891547
Molecular FormulaC15H10ClN3O3
Molecular Weight315.72 g/mol
Exact Mass315.04
IUPAC Name5-(4-chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(-c3ccc(Cl)cc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C15H10ClN3O3/c1-9-3-2-4-10(7-9)14-17-15(22-18-14)12-6-5-11(16)8-13(12)19(20)21/h2-8H,1H3
InChIKeyUDQNRNORWMFBSW-UHFFFAOYSA-N
XLogP4.27
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 54.27
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 5-(4-chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole (CID 891547) is 5-(4-chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2noc(-c3ccc(Cl)cc3[N+](=O)[O-])n2)c1.
What is the InChIKey of 5-(4-chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is UDQNRNORWMFBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3/c1-9-3-2-4-10(7-9)14-17-15(22-18-14)12-6-5-11(16)8-13(12)19(20)21/h2-8H,1H3.
What are the key properties of 5-(4-chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole?
5-(4-chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 315.72 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 891547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).