2-(chloromethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole

C9H6ClN3O3 — CID 788667

IUPAC2-(chloromethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1-c1nnc(CCl)o1
InChIInChI=1S/C9H6ClN3O3/c10-5-8-11-12-9(16-8)6-3-1-2-4-7(6)13(14)15/h1-4H,5H2
InChIKeyCSPLDVZKIRDLDS-UHFFFAOYSA-N
MW239.62 g/mol
LogP2.38
Rot. Bonds3

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

2-(chloromethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 788667) has the molecular formula C9H6ClN3O3 and a molecular weight of 239.62 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
PubChem CID788667
Molecular FormulaC9H6ClN3O3
Molecular Weight239.62 g/mol
Exact Mass239.01
IUPAC Name2-(chloromethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1-c1nnc(CCl)o1
InChIInChI=1S/C9H6ClN3O3/c10-5-8-11-12-9(16-8)6-3-1-2-4-7(6)13(14)15/h1-4H,5H2
InChIKeyCSPLDVZKIRDLDS-UHFFFAOYSA-N
XLogP2.38
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Nitro-phenyl)-5-phenyl-(1,3,4)oxadiazole
CID 577329
2-(2-Nitrophenyl)-5-phenyl-1,3,4-oxadiazole
CID 5150389
5-(2-Nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 712042
2-Methyl-5-(4-nitro-phenyl)-(1,3,4)oxadiazole
CID 540416
5-tert-Butyl-2-(3-(nitrophenyl)-1,3,4-oxadiazole
CID 730641
2-Cyclopropyl-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 2806329
2-(5-Methyl-1,3,4-oxadiazol-2-yl)aniline
CID 13409712
2-Benzylsulfanyl-5-(2-nitrophenyl)-1,3,4-oxadiazole
CID 56735038
2-(4-Tert-butylphenyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
CID 2799934
2-(4-Chlorophenyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
CID 2799935
2-Methyl-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 2806331
2-Chloromethyl-5-(3-nitro-phenyl)-(1,3,4)oxadiazole
CID 2798422

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole (CID 788667) is 2-(chloromethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole is O=[N+]([O-])c1ccccc1-c1nnc(CCl)o1.
What is the InChIKey of 2-(chloromethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is CSPLDVZKIRDLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O3/c10-5-8-11-12-9(16-8)6-3-1-2-4-7(6)13(14)15/h1-4H,5H2.
What are the key properties of 2-(chloromethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 239.62 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 788667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).