[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-chloro-2-nitrobenzoate

C19H18ClN3O5 — CID 7952646

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H18ClN3O5/c20-14-6-7-17(23(26)27)16(12-14)19(25)28-13-18(24)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
InChIKeyZHVNNMWVPFPYAB-UHFFFAOYSA-N
MW403.82 g/mol
LogP2.75
Rot. Bonds5

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-chloro-2-nitrobenzoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-chloro-2-nitrobenzoate (PubChem CID 7952646) has the molecular formula C19H18ClN3O5 and a molecular weight of 403.82 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-chloro-2-nitrobenzoate
PubChem CID7952646
Molecular FormulaC19H18ClN3O5
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H18ClN3O5/c20-14-6-7-17(23(26)27)16(12-14)19(25)28-13-18(24)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
InChIKeyZHVNNMWVPFPYAB-UHFFFAOYSA-N
XLogP2.75
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 52.75
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] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-chloro-2-nitrobenzoate (CID 7952646) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-chloro-2-nitrobenzoate is O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is ZHVNNMWVPFPYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5/c20-14-6-7-17(23(26)27)16(12-14)19(25)28-13-18(24)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-chloro-2-nitrobenzoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 403.82 g/mol, XLogP of 2.75, 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] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 7952646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).