[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-nitrobenzoate

C19H19N3O5 — CID 9221393

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-nitrobenzoate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5/c23-18(14-27-19(24)16-8-4-5-9-17(16)22(25)26)21-12-10-20(11-13-21)15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyCHRTXFBASVYYJO-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.10
Rot. Bonds5

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-nitrobenzoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-nitrobenzoate (PubChem CID 9221393) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-nitrobenzoate
PubChem CID9221393
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-nitrobenzoate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5/c23-18(14-27-19(24)16-8-4-5-9-17(16)22(25)26)21-12-10-20(11-13-21)15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyCHRTXFBASVYYJO-UHFFFAOYSA-N
XLogP2.10
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.10
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'}

Analyze [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-nitrobenzoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-nitrobenzoate (CID 9221393) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-nitrobenzoate is O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-nitrobenzoate?
The InChIKey is CHRTXFBASVYYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c23-18(14-27-19(24)16-8-4-5-9-17(16)22(25)26)21-12-10-20(11-13-21)15-6-2-1-3-7-15/h1-9H,10-14H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-nitrobenzoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-nitrobenzoate has a molecular weight of 369.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-nitrobenzoate is sourced from PubChem (CID 9221393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).