1-methyl-4-(4-nitro-3-phenoxyphenyl)piperazine

C17H19N3O3 — CID 11638206

IUPAC1-methyl-4-(4-nitro-3-phenoxyphenyl)piperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(Oc3ccccc3)c2)CC1
InChIInChI=1S/C17H19N3O3/c1-18-9-11-19(12-10-18)14-7-8-16(20(21)22)17(13-14)23-15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChIKeyZCVWLJCGXHEUAA-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.14
Rot. Bonds4

About 1-methyl-4-(4-nitro-3-phenoxyphenyl)piperazine

1-methyl-4-(4-nitro-3-phenoxyphenyl)piperazine (PubChem CID 11638206) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-methyl-4-(4-nitro-3-phenoxyphenyl)piperazine.

Molecular Properties

Compound Name1-methyl-4-(4-nitro-3-phenoxyphenyl)piperazine
PubChem CID11638206
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name1-methyl-4-(4-nitro-3-phenoxyphenyl)piperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(Oc3ccccc3)c2)CC1
InChIInChI=1S/C17H19N3O3/c1-18-9-11-19(12-10-18)14-7-8-16(20(21)22)17(13-14)23-15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChIKeyZCVWLJCGXHEUAA-UHFFFAOYSA-N
XLogP3.14
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.14
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-methyl-4-(4-nitro-3-phenoxyphenyl)piperazine?
The IUPAC name of 1-methyl-4-(4-nitro-3-phenoxyphenyl)piperazine (CID 11638206) is 1-methyl-4-(4-nitro-3-phenoxyphenyl)piperazine.
What is the SMILES notation for 1-methyl-4-(4-nitro-3-phenoxyphenyl)piperazine?
The canonical SMILES for 1-methyl-4-(4-nitro-3-phenoxyphenyl)piperazine is CN1CCN(c2ccc([N+](=O)[O-])c(Oc3ccccc3)c2)CC1.
What is the InChIKey of 1-methyl-4-(4-nitro-3-phenoxyphenyl)piperazine?
The InChIKey is ZCVWLJCGXHEUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-18-9-11-19(12-10-18)14-7-8-16(20(21)22)17(13-14)23-15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3.
What are the key properties of 1-methyl-4-(4-nitro-3-phenoxyphenyl)piperazine?
1-methyl-4-(4-nitro-3-phenoxyphenyl)piperazine has a molecular weight of 313.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-nitro-3-phenoxyphenyl)piperazine is sourced from PubChem (CID 11638206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).