1-[(2-nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine

C17H20N4O2 — CID 2902952

IUPAC1-[(2-nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
SMILESO=[N+]([O-])c1ccccc1CN1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C17H20N4O2/c22-21(23)17-7-2-1-5-15(17)13-19-9-11-20(12-10-19)14-16-6-3-4-8-18-16/h1-8H,9-14H2
InChIKeyKSWIZWIRPZPLCA-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.31
Rot. Bonds5

About 1-[(2-nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine

1-[(2-nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine (PubChem CID 2902952) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[(2-nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
PubChem CID2902952
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1-[(2-nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
SMILESO=[N+]([O-])c1ccccc1CN1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C17H20N4O2/c22-21(23)17-7-2-1-5-15(17)13-19-9-11-20(12-10-19)14-16-6-3-4-8-18-16/h1-8H,9-14H2
InChIKeyKSWIZWIRPZPLCA-UHFFFAOYSA-N
XLogP2.31
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine?
The IUPAC name of 1-[(2-nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine (CID 2902952) is 1-[(2-nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine.
What is the SMILES notation for 1-[(2-nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine?
The canonical SMILES for 1-[(2-nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine is O=[N+]([O-])c1ccccc1CN1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 1-[(2-nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine?
The InChIKey is KSWIZWIRPZPLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-21(23)17-7-2-1-5-15(17)13-19-9-11-20(12-10-19)14-16-6-3-4-8-18-16/h1-8H,9-14H2.
What are the key properties of 1-[(2-nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine?
1-[(2-nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine has a molecular weight of 312.37 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine is sourced from PubChem (CID 2902952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).