2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile

C17H15ClN4O2 — CID 17221369

IUPAC2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H15ClN4O2/c18-14-1-3-15(4-2-14)20-7-9-21(10-8-20)17-6-5-16(22(23)24)11-13(17)12-19/h1-6,11H,7-10H2
InChIKeyFUGYRFZNEYAQEW-UHFFFAOYSA-N
MW342.79 g/mol
LogP3.45
Rot. Bonds3

About 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile

2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile (PubChem CID 17221369) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
PubChem CID17221369
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H15ClN4O2/c18-14-1-3-15(4-2-14)20-7-9-21(10-8-20)17-6-5-16(22(23)24)11-13(17)12-19/h1-6,11H,7-10H2
InChIKeyFUGYRFZNEYAQEW-UHFFFAOYSA-N
XLogP3.45
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile
CID 7922907
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 9111616
2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772537
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 30012579
5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile
CID 51081398
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile (CID 17221369) is 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile?
The InChIKey is FUGYRFZNEYAQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c18-14-1-3-15(4-2-14)20-7-9-21(10-8-20)17-6-5-16(22(23)24)11-13(17)12-19/h1-6,11H,7-10H2.
What are the key properties of 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile?
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile has a molecular weight of 342.79 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 17221369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).