[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-nitrobenzoate

C19H19N3O5 — CID 7768645

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-nitrobenzoate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c23-18(14-27-19(24)15-5-4-8-17(13-15)22(25)26)21-11-9-20(10-12-21)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2
InChIKeyYHURSMCKRAMYSD-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.10
Rot. Bonds5

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-nitrobenzoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-nitrobenzoate (PubChem CID 7768645) 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] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-nitrobenzoate
PubChem CID7768645
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-nitrobenzoate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c23-18(14-27-19(24)15-5-4-8-17(13-15)22(25)26)21-11-9-20(10-12-21)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2
InChIKeyYHURSMCKRAMYSD-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'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-nitrobenzoate (CID 7768645) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-nitrobenzoate is O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-nitrobenzoate?
The InChIKey is YHURSMCKRAMYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c23-18(14-27-19(24)15-5-4-8-17(13-15)22(25)26)21-11-9-20(10-12-21)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-nitrobenzoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-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] 3-nitrobenzoate is sourced from PubChem (CID 7768645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).