2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid

C18H19N3O4 — CID 22499372

IUPAC2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H19N3O4/c22-18(23)17(14-4-2-1-3-5-14)20-12-10-19(11-13-20)15-6-8-16(9-7-15)21(24)25/h1-9,17H,10-13H2,(H,22,23)
InChIKeyBVNNYPSERBGSKR-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.54
Rot. Bonds5

About 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid

2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid (PubChem CID 22499372) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid
PubChem CID22499372
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H19N3O4/c22-18(23)17(14-4-2-1-3-5-14)20-12-10-19(11-13-20)15-6-8-16(9-7-15)21(24)25/h1-9,17H,10-13H2,(H,22,23)
InChIKeyBVNNYPSERBGSKR-UHFFFAOYSA-N
XLogP2.54
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid?
The IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid (CID 22499372) is 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid?
The InChIKey is BVNNYPSERBGSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-18(23)17(14-4-2-1-3-5-14)20-12-10-19(11-13-20)15-6-8-16(9-7-15)21(24)25/h1-9,17H,10-13H2,(H,22,23).
What are the key properties of 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid?
2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid has a molecular weight of 341.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 22499372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).