2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole

C10H7Cl2N3O3 — CID 63658550

IUPAC2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(Cl)c1-c1nnc(CCCl)o1
InChIInChI=1S/C10H7Cl2N3O3/c11-5-4-8-13-14-10(18-8)9-6(12)2-1-3-7(9)15(16)17/h1-3H,4-5H2
InChIKeyHWTFIMBSOBWNJH-UHFFFAOYSA-N
MW288.09 g/mol
LogP3.08
Rot. Bonds4

About 2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole

2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 63658550) has the molecular formula C10H7Cl2N3O3 and a molecular weight of 288.09 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole
PubChem CID63658550
Molecular FormulaC10H7Cl2N3O3
Molecular Weight288.09 g/mol
Exact Mass286.99
IUPAC Name2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(Cl)c1-c1nnc(CCCl)o1
InChIInChI=1S/C10H7Cl2N3O3/c11-5-4-8-13-14-10(18-8)9-6(12)2-1-3-7(9)15(16)17/h1-3H,4-5H2
InChIKeyHWTFIMBSOBWNJH-UHFFFAOYSA-N
XLogP3.08
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 53.08
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

3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 63659870
2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
CID 43513250
N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 62137203
2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
CID 114373252
N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62138133
2-(2-chloroethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole
CID 39347320
3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62139447
2-(2-chloroethyl)-5-phenyl-1,3,4-oxadiazole
CID 39242176
1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene
CID 134621032
3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole
CID 115397686
1-[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]-N-methylmethanamine
CID 65178511
2-(2-chloroethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 39347323

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole (CID 63658550) is 2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole is O=[N+]([O-])c1cccc(Cl)c1-c1nnc(CCCl)o1.
What is the InChIKey of 2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is HWTFIMBSOBWNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O3/c11-5-4-8-13-14-10(18-8)9-6(12)2-1-3-7(9)15(16)17/h1-3H,4-5H2.
What are the key properties of 2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 288.09 g/mol, XLogP of 3.08, 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-chloro-6-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 63658550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).