1-benzyl-4-(2-nitrophenyl)piperazin-1-ium

C17H20N3O2+ — CID 7923019

IUPAC1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
SMILESO=[N+]([O-])c1ccccc1N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C17H19N3O2/c21-20(22)17-9-5-4-8-16(17)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-9H,10-14H2/p+1
InChIKeyDMENHEVTWVZMAR-UHFFFAOYSA-O
MW298.37 g/mol
LogP1.50
Rot. Bonds4

About 1-benzyl-4-(2-nitrophenyl)piperazin-1-ium

1-benzyl-4-(2-nitrophenyl)piperazin-1-ium (PubChem CID 7923019) has the molecular formula C17H20N3O2+ and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-benzyl-4-(2-nitrophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
PubChem CID7923019
Molecular FormulaC17H20N3O2+
Molecular Weight298.37 g/mol
Exact Mass298.16
IUPAC Name1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
SMILESO=[N+]([O-])c1ccccc1N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C17H19N3O2/c21-20(22)17-9-5-4-8-16(17)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-9H,10-14H2/p+1
InChIKeyDMENHEVTWVZMAR-UHFFFAOYSA-O
XLogP1.50
TPSA50.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
4-benzyl-1-(2-nitrophenyl)piperidine
CID 7923050
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium
CID 9340195
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine
CID 6861753
1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6983091
4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate
CID 6983014
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate
CID 7308060
1-(2-fluorophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7047568

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-nitrophenyl)piperazin-1-ium?
The IUPAC name of 1-benzyl-4-(2-nitrophenyl)piperazin-1-ium (CID 7923019) is 1-benzyl-4-(2-nitrophenyl)piperazin-1-ium.
What is the SMILES notation for 1-benzyl-4-(2-nitrophenyl)piperazin-1-ium?
The canonical SMILES for 1-benzyl-4-(2-nitrophenyl)piperazin-1-ium is O=[N+]([O-])c1ccccc1N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(2-nitrophenyl)piperazin-1-ium?
The InChIKey is DMENHEVTWVZMAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3O2/c21-20(22)17-9-5-4-8-16(17)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-9H,10-14H2/p+1.
What are the key properties of 1-benzyl-4-(2-nitrophenyl)piperazin-1-ium?
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium has a molecular weight of 298.37 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-nitrophenyl)piperazin-1-ium is sourced from PubChem (CID 7923019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).