1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenoxyethanone

C19H19N3O5 — CID 1148040

IUPAC1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H19N3O5/c23-18(14-27-17-4-2-1-3-5-17)20-10-12-21(13-11-20)19(24)15-6-8-16(9-7-15)22(25)26/h1-9H,10-14H2
InChIKeyFLZIJTLGLDSTJM-UHFFFAOYSA-N
MW369.38 g/mol
LogP1.96
Rot. Bonds5

About 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenoxyethanone

1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenoxyethanone (PubChem CID 1148040) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenoxyethanone
PubChem CID1148040
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H19N3O5/c23-18(14-27-17-4-2-1-3-5-17)20-10-12-21(13-11-20)19(24)15-6-8-16(9-7-15)22(25)26/h1-9H,10-14H2
InChIKeyFLZIJTLGLDSTJM-UHFFFAOYSA-N
XLogP1.96
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.96
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-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenoxyethanone (CID 1148040) is 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is FLZIJTLGLDSTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c23-18(14-27-17-4-2-1-3-5-17)20-10-12-21(13-11-20)19(24)15-6-8-16(9-7-15)22(25)26/h1-9H,10-14H2.
What are the key properties of 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenoxyethanone?
1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 369.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 1148040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).