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

C17H12N4O4 — CID 92712528

IUPAC4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)O[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C17H12N4O4/c1-11(22)20-17(13-7-5-12(10-18)6-8-13)25-16(19-20)14-3-2-4-15(9-14)21(23)24/h2-9,17H,1H3/t17-/m0/s1
InChIKeyHWQVQMGHYQPASF-KRWDZBQOSA-N
MW336.31 g/mol
LogP2.71
Rot. Bonds3

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

4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 92712528) has the molecular formula C17H12N4O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile
PubChem CID92712528
Molecular FormulaC17H12N4O4
Molecular Weight336.31 g/mol
Exact Mass336.09
IUPAC Name4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)O[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C17H12N4O4/c1-11(22)20-17(13-7-5-12(10-18)6-8-13)25-16(19-20)14-3-2-4-15(9-14)21(23)24/h2-9,17H,1H3/t17-/m0/s1
InChIKeyHWQVQMGHYQPASF-KRWDZBQOSA-N
XLogP2.71
TPSA108.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712711
1-[(2R)-2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063794
1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063785
1-[(2S)-2-(2,4-dichlorophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 1203227
1-[2-(4-chlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352302
1-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063846
1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063907
1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 127027461
[3-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712675
1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712783
[2-(3-acetyl-2-phenyl-2H-1,3,4-oxadiazol-5-yl)-4-nitrophenyl] acetate
CID 46352223
[2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate
CID 92712691

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile?
The IUPAC name of 4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile (CID 92712528) is 4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile?
The canonical SMILES for 4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile is CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)O[C@H]1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile?
The InChIKey is HWQVQMGHYQPASF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H12N4O4/c1-11(22)20-17(13-7-5-12(10-18)6-8-13)25-16(19-20)14-3-2-4-15(9-14)21(23)24/h2-9,17H,1H3/t17-/m0/s1.
What are the key properties of 4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile?
4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 336.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 92712528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).