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

C18H18ClN4O2+ — CID 7922907

IUPAC2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H17ClN4O2/c19-16-3-1-14(2-4-16)13-21-7-9-22(10-8-21)18-6-5-17(23(24)25)11-15(18)12-20/h1-6,11H,7-10,13H2/p+1
InChIKeyFLMWWPJVEKOMNL-UHFFFAOYSA-O
MW357.82 g/mol
LogP2.02
Rot. Bonds4

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

2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile (PubChem CID 7922907) has the molecular formula C18H18ClN4O2+ and a molecular weight of 357.82 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile
PubChem CID7922907
Molecular FormulaC18H18ClN4O2+
Molecular Weight357.82 g/mol
Exact Mass357.11
IUPAC Name2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H17ClN4O2/c19-16-3-1-14(2-4-16)13-21-7-9-22(10-8-21)18-6-5-17(23(24)25)11-15(18)12-20/h1-6,11H,7-10,13H2/p+1
InChIKeyFLMWWPJVEKOMNL-UHFFFAOYSA-O
XLogP2.02
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221369
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6939997
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 9111616
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile
CID 78916249
2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
CID 115501196
2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772537
(4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone
CID 7067203
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile (CID 7922907) is 2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile?
The InChIKey is FLMWWPJVEKOMNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17ClN4O2/c19-16-3-1-14(2-4-16)13-21-7-9-22(10-8-21)18-6-5-17(23(24)25)11-15(18)12-20/h1-6,11H,7-10,13H2/p+1.
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile?
2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile has a molecular weight of 357.82 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 7922907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).