6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile

C13H13FN4O3 — CID 68592413

IUPAC6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(F)c2C#N)CC1
InChIInChI=1S/C13H13FN4O3/c1-9(19)16-4-6-17(7-5-16)11-2-3-12(18(20)21)13(14)10(11)8-15/h2-3H,4-7H2,1H3
InChIKeyQSGIFWWFFONXRJ-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.27
Rot. Bonds2

About 6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile

6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile (PubChem CID 68592413) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile.

Molecular Properties

Compound Name6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile
PubChem CID68592413
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(F)c2C#N)CC1
InChIInChI=1S/C13H13FN4O3/c1-9(19)16-4-6-17(7-5-16)11-2-3-12(18(20)21)13(14)10(11)8-15/h2-3H,4-7H2,1H3
InChIKeyQSGIFWWFFONXRJ-UHFFFAOYSA-N
XLogP1.27
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.27
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

2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
1-[4-(3-chloro-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 68594090
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 68590703
1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
CID 159833793
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone
CID 68592977
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 98021669
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile?
The IUPAC name of 6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile (CID 68592413) is 6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile.
What is the SMILES notation for 6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile?
The canonical SMILES for 6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile is CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(F)c2C#N)CC1.
What is the InChIKey of 6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile?
The InChIKey is QSGIFWWFFONXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-9(19)16-4-6-17(7-5-16)11-2-3-12(18(20)21)13(14)10(11)8-15/h2-3H,4-7H2,1H3.
What are the key properties of 6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile?
6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile has a molecular weight of 292.27 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile is sourced from PubChem (CID 68592413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).