4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile

C18H17ClN4O2 — CID 39772326

IUPAC4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN4O2/c19-16-3-1-2-15(10-16)13-21-6-8-22(9-7-21)17-5-4-14(12-20)11-18(17)23(24)25/h1-5,10-11H,6-9,13H2
InChIKeyRZDDOLCUTFRAKW-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.44
Rot. Bonds4

About 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile

4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile (PubChem CID 39772326) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
PubChem CID39772326
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN4O2/c19-16-3-1-2-15(10-16)13-21-6-8-22(9-7-21)17-5-4-14(12-20)11-18(17)23(24)25/h1-5,10-11H,6-9,13H2
InChIKeyRZDDOLCUTFRAKW-UHFFFAOYSA-N
XLogP3.44
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.44
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

4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 29107232
4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile
CID 27817412
4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 16558707
4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile
CID 29107230
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 39713471
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile
CID 133478681
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyanophenyl)acetamide
CID 55362309

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile (CID 39772326) is 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile is N#Cc1ccc(N2CCN(Cc3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile?
The InChIKey is RZDDOLCUTFRAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c19-16-3-1-2-15(10-16)13-21-6-8-22(9-7-21)17-5-4-14(12-20)11-18(17)23(24)25/h1-5,10-11H,6-9,13H2.
What are the key properties of 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile?
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile has a molecular weight of 356.81 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 39772326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).