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

C10H8ClN3O3 — CID 43513250

IUPAC2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1-c1nnc(CCCl)o1
InChIInChI=1S/C10H8ClN3O3/c11-6-5-9-12-13-10(17-9)7-3-1-2-4-8(7)14(15)16/h1-4H,5-6H2
InChIKeyNRQLRDODJJWZBO-UHFFFAOYSA-N
MW253.65 g/mol
LogP2.43
Rot. Bonds4

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

2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 43513250) has the molecular formula C10H8ClN3O3 and a molecular weight of 253.65 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
PubChem CID43513250
Molecular FormulaC10H8ClN3O3
Molecular Weight253.65 g/mol
Exact Mass253.03
IUPAC Name2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1-c1nnc(CCCl)o1
InChIInChI=1S/C10H8ClN3O3/c11-6-5-9-12-13-10(17-9)7-3-1-2-4-8(7)14(15)16/h1-4H,5-6H2
InChIKeyNRQLRDODJJWZBO-UHFFFAOYSA-N
XLogP2.43
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 52.43
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-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole
CID 63658550
3-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 60908050
2-(2-chloroethyl)-5-phenyl-1,3,4-oxadiazole
CID 39242176
N-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62162907
2-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
CID 39356118
2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55044064
2-(2-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,3,4-oxadiazole
CID 7894357
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 63659870
N-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62163638
N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 92686399
2-(3-chloropropyl)-5-(5-nitrofuran-2-yl)-1,3,4-oxadiazole
CID 43513395

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole (CID 43513250) is 2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole is O=[N+]([O-])c1ccccc1-c1nnc(CCCl)o1.
What is the InChIKey of 2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is NRQLRDODJJWZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O3/c11-6-5-9-12-13-10(17-9)7-3-1-2-4-8(7)14(15)16/h1-4H,5-6H2.
What are the key properties of 2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 253.65 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 43513250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).