5-[(4-chloro-3-nitrophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole

C14H8Cl2N4O3 — CID 162730926

IUPAC5-[(4-chloro-3-nitrophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(Cc2nc(-c3ccc(Cl)nc3)no2)ccc1Cl
InChIInChI=1S/C14H8Cl2N4O3/c15-10-3-1-8(5-11(10)20(21)22)6-13-18-14(19-23-13)9-2-4-12(16)17-7-9/h1-5,7H,6H2
InChIKeyASOBWOPEMVIGDW-UHFFFAOYSA-N
MW351.15 g/mol
LogP3.94
Rot. Bonds4

About 5-[(4-chloro-3-nitrophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole

5-[(4-chloro-3-nitrophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole (PubChem CID 162730926) has the molecular formula C14H8Cl2N4O3 and a molecular weight of 351.15 g/mol. Its IUPAC name is 5-[(4-chloro-3-nitrophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-chloro-3-nitrophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole
PubChem CID162730926
Molecular FormulaC14H8Cl2N4O3
Molecular Weight351.15 g/mol
Exact Mass350.00
IUPAC Name5-[(4-chloro-3-nitrophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(Cc2nc(-c3ccc(Cl)nc3)no2)ccc1Cl
InChIInChI=1S/C14H8Cl2N4O3/c15-10-3-1-8(5-11(10)20(21)22)6-13-18-14(19-23-13)9-2-4-12(16)17-7-9/h1-5,7H,6H2
InChIKeyASOBWOPEMVIGDW-UHFFFAOYSA-N
XLogP3.94
TPSA94.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(4-chloro-3-nitrophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-chlorophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole
CID 162730893
N-[5-[5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide
CID 170108236
1-chloro-4-[(4-methylphenyl)methyl]-2-nitrobenzene
CID 59408136
4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836781
3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole
CID 155924553
5-[(2,5-dimethyl-4-nitrophenyl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 145045117
4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836793
3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole
CID 5301187
4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzene-1,2-diol
CID 122189976
5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 8895254
5-(4-chloro-3-nitrophenyl)-3-ethyl-1,2,4-oxadiazole
CID 23010472
3-(5-bromofuran-2-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole
CID 4916153

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-nitrophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-chloro-3-nitrophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole (CID 162730926) is 5-[(4-chloro-3-nitrophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-chloro-3-nitrophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-chloro-3-nitrophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole is O=[N+]([O-])c1cc(Cc2nc(-c3ccc(Cl)nc3)no2)ccc1Cl.
What is the InChIKey of 5-[(4-chloro-3-nitrophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is ASOBWOPEMVIGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N4O3/c15-10-3-1-8(5-11(10)20(21)22)6-13-18-14(19-23-13)9-2-4-12(16)17-7-9/h1-5,7H,6H2.
What are the key properties of 5-[(4-chloro-3-nitrophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole?
5-[(4-chloro-3-nitrophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 351.15 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-nitrophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 162730926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).