1-(3-methoxyphenyl)-4-(5-nitro-2-pyridinyl)piperazine

C16H18N4O3 — CID 2859765

IUPAC1-(3-methoxyphenyl)-4-(5-nitro-2-pyridinyl)piperazine
SMILESCOc1cccc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1
InChIInChI=1S/C16H18N4O3/c1-23-15-4-2-3-13(11-15)18-7-9-19(10-8-18)16-6-5-14(12-17-16)20(21)22/h2-6,11-12H,7-10H2,1H3
InChIKeyCAFRYYWOTKPYMX-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.33
Rot. Bonds4

About 1-(3-methoxyphenyl)-4-(5-nitro-2-pyridinyl)piperazine

1-(3-methoxyphenyl)-4-(5-nitro-2-pyridinyl)piperazine (PubChem CID 2859765) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-(5-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-4-(5-nitro-2-pyridinyl)piperazine
PubChem CID2859765
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-(3-methoxyphenyl)-4-(5-nitro-2-pyridinyl)piperazine
SMILESCOc1cccc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1
InChIInChI=1S/C16H18N4O3/c1-23-15-4-2-3-13(11-15)18-7-9-19(10-8-18)16-6-5-14(12-17-16)20(21)22/h2-6,11-12H,7-10H2,1H3
InChIKeyCAFRYYWOTKPYMX-UHFFFAOYSA-N
XLogP2.33
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-methoxyphenyl)-4-(5-nitro-2-pyridinyl)piperazine?
The IUPAC name of 1-(3-methoxyphenyl)-4-(5-nitro-2-pyridinyl)piperazine (CID 2859765) is 1-(3-methoxyphenyl)-4-(5-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-(3-methoxyphenyl)-4-(5-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 1-(3-methoxyphenyl)-4-(5-nitro-2-pyridinyl)piperazine is COc1cccc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-4-(5-nitro-2-pyridinyl)piperazine?
The InChIKey is CAFRYYWOTKPYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-23-15-4-2-3-13(11-15)18-7-9-19(10-8-18)16-6-5-14(12-17-16)20(21)22/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-4-(5-nitro-2-pyridinyl)piperazine?
1-(3-methoxyphenyl)-4-(5-nitro-2-pyridinyl)piperazine has a molecular weight of 314.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-4-(5-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 2859765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).