1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium

C17H19ClN3O2+ — CID 6939997

IUPAC1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
SMILESO=[N+]([O-])c1cccc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C17H18ClN3O2/c18-15-4-2-5-16(12-15)20-9-7-19(8-10-20)13-14-3-1-6-17(11-14)21(22)23/h1-6,11-12H,7-10,13H2/p+1
InChIKeyBSVLWHSKKJBNFL-UHFFFAOYSA-O
MW332.81 g/mol
LogP2.15
Rot. Bonds4

About 1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium

1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium (PubChem CID 6939997) has the molecular formula C17H19ClN3O2+ and a molecular weight of 332.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
PubChem CID6939997
Molecular FormulaC17H19ClN3O2+
Molecular Weight332.81 g/mol
Exact Mass332.12
IUPAC Name1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
SMILESO=[N+]([O-])c1cccc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C17H18ClN3O2/c18-15-4-2-5-16(12-15)20-9-7-19(8-10-20)13-14-3-1-6-17(11-14)21(22)23/h1-6,11-12H,7-10,13H2/p+1
InChIKeyBSVLWHSKKJBNFL-UHFFFAOYSA-O
XLogP2.15
TPSA50.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.15
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-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961950
1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6937389
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
CID 28801040
1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 6939553
1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6983091
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4755192
1-[(2-chloro-5-nitrophenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 1067939
2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile
CID 7922907
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium (CID 6939997) is 1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium is O=[N+]([O-])c1cccc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium?
The InChIKey is BSVLWHSKKJBNFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClN3O2/c18-15-4-2-5-16(12-15)20-9-7-19(8-10-20)13-14-3-1-6-17(11-14)21(22)23/h1-6,11-12H,7-10,13H2/p+1.
What are the key properties of 1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium?
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium has a molecular weight of 332.81 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 6939997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).