1-(4-nitrophenyl)-4-[(4-nitrophenyl)methyl]piperazine

C17H18N4O4 — CID 2838498

IUPAC1-(4-nitrophenyl)-4-[(4-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C17H18N4O4/c22-20(23)16-3-1-14(2-4-16)13-18-9-11-19(12-10-18)15-5-7-17(8-6-15)21(24)25/h1-8H,9-13H2
InChIKeyKVNONDCPTRPNHC-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.83
Rot. Bonds5

About 1-(4-nitrophenyl)-4-[(4-nitrophenyl)methyl]piperazine

1-(4-nitrophenyl)-4-[(4-nitrophenyl)methyl]piperazine (PubChem CID 2838498) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-[(4-nitrophenyl)methyl]piperazine
PubChem CID2838498
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name1-(4-nitrophenyl)-4-[(4-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C17H18N4O4/c22-20(23)16-3-1-14(2-4-16)13-18-9-11-19(12-10-18)15-5-7-17(8-6-15)21(24)25/h1-8H,9-13H2
InChIKeyKVNONDCPTRPNHC-UHFFFAOYSA-N
XLogP2.83
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-[(4-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(4-nitrophenyl)-4-[(4-nitrophenyl)methyl]piperazine (CID 2838498) is 1-(4-nitrophenyl)-4-[(4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(4-nitrophenyl)-4-[(4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(4-nitrophenyl)-4-[(4-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-[(4-nitrophenyl)methyl]piperazine?
The InChIKey is KVNONDCPTRPNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c22-20(23)16-3-1-14(2-4-16)13-18-9-11-19(12-10-18)15-5-7-17(8-6-15)21(24)25/h1-8H,9-13H2.
What are the key properties of 1-(4-nitrophenyl)-4-[(4-nitrophenyl)methyl]piperazine?
1-(4-nitrophenyl)-4-[(4-nitrophenyl)methyl]piperazine has a molecular weight of 342.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 2838498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).