4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzoic acid

C18H19N3O4 — CID 2838647

IUPAC4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C18H19N3O4/c22-18(23)15-3-1-14(2-4-15)13-19-9-11-20(12-10-19)16-5-7-17(8-6-16)21(24)25/h1-8H,9-13H2,(H,22,23)
InChIKeyONSSEHIFCFLFOL-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.62
Rot. Bonds5

About 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzoic acid

4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 2838647) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID2838647
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C18H19N3O4/c22-18(23)15-3-1-14(2-4-15)13-19-9-11-20(12-10-19)16-5-7-17(8-6-16)21(24)25/h1-8H,9-13H2,(H,22,23)
InChIKeyONSSEHIFCFLFOL-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzoic acid (CID 2838647) is 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is ONSSEHIFCFLFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-18(23)15-3-1-14(2-4-15)13-19-9-11-20(12-10-19)16-5-7-17(8-6-16)21(24)25/h1-8H,9-13H2,(H,22,23).
What are the key properties of 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzoic acid?
4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 341.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 2838647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).