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

C19H17ClN4O4 — CID 26660063

IUPAC2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H17ClN4O4/c20-15-5-6-16(17(11-15)24(26)27)22-7-9-23(10-8-22)19(25)13-28-18-4-2-1-3-14(18)12-21/h1-6,11H,7-10,13H2
InChIKeyNDFHDWPVCNYFFY-UHFFFAOYSA-N
MW400.82 g/mol
LogP2.85
Rot. Bonds5

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

2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 26660063) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is 2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID26660063
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H17ClN4O4/c20-15-5-6-16(17(11-15)24(26)27)22-7-9-23(10-8-22)19(25)13-28-18-4-2-1-3-14(18)12-21/h1-6,11H,7-10,13H2
InChIKeyNDFHDWPVCNYFFY-UHFFFAOYSA-N
XLogP2.85
TPSA99.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 52.85
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-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 27825590
2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 4822358
2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 55834850
1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55635325
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone
CID 17110312
[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate
CID 9199982
[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate
CID 9080723
2-(2-methoxyphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 30731868
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 55413269
2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2974991

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile (CID 26660063) is 2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile is N#Cc1ccccc1OCC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is NDFHDWPVCNYFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c20-15-5-6-16(17(11-15)24(26)27)22-7-9-23(10-8-22)19(25)13-28-18-4-2-1-3-14(18)12-21/h1-6,11H,7-10,13H2.
What are the key properties of 2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 400.82 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 26660063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).