4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile

C20H18N4O4 — CID 133458447

IUPAC4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H18N4O4/c1-14(25)18-7-2-15(13-21)12-19(18)22-8-10-23(11-9-22)20(26)16-3-5-17(6-4-16)24(27)28/h2-7,12H,8-11H2,1H3
InChIKeyXYFLNLFODYGIOC-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.63
Rot. Bonds4

About 4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile

4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 133458447) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile
PubChem CID133458447
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H18N4O4/c1-14(25)18-7-2-15(13-21)12-19(18)22-8-10-23(11-9-22)20(26)16-3-5-17(6-4-16)24(27)28/h2-7,12H,8-11H2,1H3
InChIKeyXYFLNLFODYGIOC-UHFFFAOYSA-N
XLogP2.63
TPSA107.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.63
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-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133456127
4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile
CID 133456096
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile
CID 133456802
2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772551
4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133466185
2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772537
3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
CID 87020739
4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
CID 106669906
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile (CID 133458447) is 4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile is CC(=O)c1ccc(C#N)cc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is XYFLNLFODYGIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-14(25)18-7-2-15(13-21)12-19(18)22-8-10-23(11-9-22)20(26)16-3-5-17(6-4-16)24(27)28/h2-7,12H,8-11H2,1H3.
What are the key properties of 4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile?
4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 378.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133458447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).