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

C19H18N4O4 — CID 27825590

IUPAC2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H18N4O4/c20-13-15-5-1-4-8-18(15)27-14-19(24)22-11-9-21(10-12-22)16-6-2-3-7-17(16)23(25)26/h1-8H,9-12,14H2
InChIKeyXPLOEKPJVCPDFI-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.19
Rot. Bonds5

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

2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 27825590) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID27825590
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H18N4O4/c20-13-15-5-1-4-8-18(15)27-14-19(24)22-11-9-21(10-12-22)16-6-2-3-7-17(16)23(25)26/h1-8H,9-12,14H2
InChIKeyXPLOEKPJVCPDFI-UHFFFAOYSA-N
XLogP2.19
TPSA99.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.19
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

2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26660063
2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 4822358
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 55413269
2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 34890586
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
CID 26023012
2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825511
2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825521
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 26556011
2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 38607341
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 41162792
methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate
CID 36928018

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile (CID 27825590) is 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile is N#Cc1ccccc1OCC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is XPLOEKPJVCPDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c20-13-15-5-1-4-8-18(15)27-14-19(24)22-11-9-21(10-12-22)16-6-2-3-7-17(16)23(25)26/h1-8H,9-12,14H2.
What are the key properties of 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 366.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 27825590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).