1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C16H12ClN3O4 — CID 95063811

IUPAC1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc(Cl)c2)O[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O4/c1-10(21)19-16(13-7-2-3-8-14(13)20(22)23)24-15(18-19)11-5-4-6-12(17)9-11/h2-9,16H,1H3/t16-/m0/s1
InChIKeyXNLMZAFRFYDTMN-INIZCTEOSA-N
MW345.74 g/mol
LogP3.49
Rot. Bonds3

About 1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 95063811) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is 1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID95063811
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC Name1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc(Cl)c2)O[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O4/c1-10(21)19-16(13-7-2-3-8-14(13)20(22)23)24-15(18-19)11-5-4-6-12(17)9-11/h2-9,16H,1H3/t16-/m0/s1
InChIKeyXNLMZAFRFYDTMN-INIZCTEOSA-N
XLogP3.49
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(3-methoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352268
1-[(2S)-2-(2,4-dichlorophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 1203227
1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712783
1-[(2R)-2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063794
1-[(2R)-5-(3-chlorophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063838
1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352238
[2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate
CID 92712691
1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53052610
[3-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712675
1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063785
1-[2-(4-chlorophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 23661086
1-[2-(4-chlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352302

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 95063811) is 1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2cccc(Cl)c2)O[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is XNLMZAFRFYDTMN-INIZCTEOSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c1-10(21)19-16(13-7-2-3-8-14(13)20(22)23)24-15(18-19)11-5-4-6-12(17)9-11/h2-9,16H,1H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 345.74 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 95063811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).