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

C19H19N3O4 — CID 1148088

IUPAC1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H19N3O4/c23-18(14-15-4-2-1-3-5-15)20-10-12-21(13-11-20)19(24)16-6-8-17(9-7-16)22(25)26/h1-9H,10-14H2
InChIKeyHOOQAZOPFXVEJC-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.12
Rot. Bonds4

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

1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenylethanone (PubChem CID 1148088) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenylethanone
PubChem CID1148088
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H19N3O4/c23-18(14-15-4-2-1-3-5-15)20-10-12-21(13-11-20)19(24)16-6-8-17(9-7-16)22(25)26/h1-9H,10-14H2
InChIKeyHOOQAZOPFXVEJC-UHFFFAOYSA-N
XLogP2.12
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenylethanone?
The IUPAC name of 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenylethanone (CID 1148088) is 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenylethanone?
The InChIKey is HOOQAZOPFXVEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c23-18(14-15-4-2-1-3-5-15)20-10-12-21(13-11-20)19(24)16-6-8-17(9-7-16)22(25)26/h1-9H,10-14H2.
What are the key properties of 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenylethanone?
1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenylethanone has a molecular weight of 353.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrobenzoyl)piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 1148088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).