4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile

C19H20N4O3 — CID 27206774

IUPAC4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H20N4O3/c20-15-16-5-7-17(8-6-16)26-14-13-21-9-11-22(12-10-21)18-3-1-2-4-19(18)23(24)25/h1-8H,9-14H2
InChIKeyWEOFKQNIUZHTOC-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.67
Rot. Bonds6

About 4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile

4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile (PubChem CID 27206774) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile
PubChem CID27206774
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H20N4O3/c20-15-16-5-7-17(8-6-16)26-14-13-21-9-11-22(12-10-21)18-3-1-2-4-19(18)23(24)25/h1-8H,9-14H2
InChIKeyWEOFKQNIUZHTOC-UHFFFAOYSA-N
XLogP2.67
TPSA82.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.67
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-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 16558707
2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 16656297
1-(4-fluoro-2-nitrophenyl)-4-(2-phenoxyethyl)piperazine
CID 18190430
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline
CID 11268901
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-2-nitroaniline
CID 11440188
4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide
CID 38518687
4-[(2-nitrophenyl)methoxy]benzonitrile
CID 24702711
4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile
CID 43581422
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate
CID 78821425
2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline
CID 12052626

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile (CID 27206774) is 4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile is N#Cc1ccc(OCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile?
The InChIKey is WEOFKQNIUZHTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c20-15-16-5-7-17(8-6-16)26-14-13-21-9-11-22(12-10-21)18-3-1-2-4-19(18)23(24)25/h1-8H,9-14H2.
What are the key properties of 4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile?
4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile has a molecular weight of 352.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 27206774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).