4-[2-[5-(3,4-dichloroanilino)-1,3,4-oxadiazol-2-yl]ethyl]cyclohex-3-en-1-one

C16H15Cl2N3O2 — CID 123975937

IUPAC4-[2-[5-(3,4-dichloroanilino)-1,3,4-oxadiazol-2-yl]ethyl]cyclohex-3-en-1-one
SMILESO=C1CC=C(CCc2nnc(Nc3ccc(Cl)c(Cl)c3)o2)CC1
InChIInChI=1S/C16H15Cl2N3O2/c17-13-7-4-11(9-14(13)18)19-16-21-20-15(23-16)8-3-10-1-5-12(22)6-2-10/h1,4,7,9H,2-3,5-6,8H2,(H,19,21)
InChIKeyUKZONHBZNGYXLD-UHFFFAOYSA-N
MW352.22 g/mol
LogP4.73
Rot. Bonds5

About 4-[2-[5-(3,4-dichloroanilino)-1,3,4-oxadiazol-2-yl]ethyl]cyclohex-3-en-1-one

4-[2-[5-(3,4-dichloroanilino)-1,3,4-oxadiazol-2-yl]ethyl]cyclohex-3-en-1-one (PubChem CID 123975937) has the molecular formula C16H15Cl2N3O2 and a molecular weight of 352.22 g/mol. Its IUPAC name is 4-[2-[5-(3,4-dichloroanilino)-1,3,4-oxadiazol-2-yl]ethyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[2-[5-(3,4-dichloroanilino)-1,3,4-oxadiazol-2-yl]ethyl]cyclohex-3-en-1-one
PubChem CID123975937
Molecular FormulaC16H15Cl2N3O2
Molecular Weight352.22 g/mol
Exact Mass351.05
IUPAC Name4-[2-[5-(3,4-dichloroanilino)-1,3,4-oxadiazol-2-yl]ethyl]cyclohex-3-en-1-one
SMILESO=C1CC=C(CCc2nnc(Nc3ccc(Cl)c(Cl)c3)o2)CC1
InChIInChI=1S/C16H15Cl2N3O2/c17-13-7-4-11(9-14(13)18)19-16-21-20-15(23-16)8-3-10-1-5-12(22)6-2-10/h1,4,7,9H,2-3,5-6,8H2,(H,19,21)
InChIKeyUKZONHBZNGYXLD-UHFFFAOYSA-N
XLogP4.73
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(aminomethyl)-N-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106966767
N-(3,4-dichlorophenyl)-5-[(2,6-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 23636126
5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 114250926
5-[(3,4-dichlorophenyl)methyl]-N-phenyl-1,3,4-oxadiazol-2-amine
CID 101347553
N-(3-chloro-4-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966235
N-(3-chloro-4-methoxyphenyl)-5-(ethylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966341
4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid
CID 110456314
5-(2-aminoethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3,4-oxadiazol-2-amine
CID 106961766
5-(2-chloroethyl)-N-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106959162
N-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 23636122
5-(2-aminoethyl)-N-(2,6-dibromo-4-chlorophenyl)-1,3,4-oxadiazol-2-amine
CID 114209258
4-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]amino]benzamide
CID 106966691

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(3,4-dichloroanilino)-1,3,4-oxadiazol-2-yl]ethyl]cyclohex-3-en-1-one?
The IUPAC name of 4-[2-[5-(3,4-dichloroanilino)-1,3,4-oxadiazol-2-yl]ethyl]cyclohex-3-en-1-one (CID 123975937) is 4-[2-[5-(3,4-dichloroanilino)-1,3,4-oxadiazol-2-yl]ethyl]cyclohex-3-en-1-one.
What is the SMILES notation for 4-[2-[5-(3,4-dichloroanilino)-1,3,4-oxadiazol-2-yl]ethyl]cyclohex-3-en-1-one?
The canonical SMILES for 4-[2-[5-(3,4-dichloroanilino)-1,3,4-oxadiazol-2-yl]ethyl]cyclohex-3-en-1-one is O=C1CC=C(CCc2nnc(Nc3ccc(Cl)c(Cl)c3)o2)CC1.
What is the InChIKey of 4-[2-[5-(3,4-dichloroanilino)-1,3,4-oxadiazol-2-yl]ethyl]cyclohex-3-en-1-one?
The InChIKey is UKZONHBZNGYXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O2/c17-13-7-4-11(9-14(13)18)19-16-21-20-15(23-16)8-3-10-1-5-12(22)6-2-10/h1,4,7,9H,2-3,5-6,8H2,(H,19,21).
What are the key properties of 4-[2-[5-(3,4-dichloroanilino)-1,3,4-oxadiazol-2-yl]ethyl]cyclohex-3-en-1-one?
4-[2-[5-(3,4-dichloroanilino)-1,3,4-oxadiazol-2-yl]ethyl]cyclohex-3-en-1-one has a molecular weight of 352.22 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(3,4-dichloroanilino)-1,3,4-oxadiazol-2-yl]ethyl]cyclohex-3-en-1-one is sourced from PubChem (CID 123975937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).