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

C18H19N3O4 — CID 91207736

IUPAC2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCNCC1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19N3O4/c22-18(23)12-20-10-9-19-11-17(20)15-3-1-13(2-4-15)14-5-7-16(8-6-14)21(24)25/h1-8,17,19H,9-12H2,(H,22,23)
InChIKeyYDAOIOPSEKMZQI-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.29
Rot. Bonds5

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

2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid (PubChem CID 91207736) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid
PubChem CID91207736
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCNCC1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19N3O4/c22-18(23)12-20-10-9-19-11-17(20)15-3-1-13(2-4-15)14-5-7-16(8-6-14)21(24)25/h1-8,17,19H,9-12H2,(H,22,23)
InChIKeyYDAOIOPSEKMZQI-UHFFFAOYSA-N
XLogP2.29
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid (CID 91207736) is 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCNCC1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid?
The InChIKey is YDAOIOPSEKMZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-18(23)12-20-10-9-19-11-17(20)15-3-1-13(2-4-15)14-5-7-16(8-6-14)21(24)25/h1-8,17,19H,9-12H2,(H,22,23).
What are the key properties of 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid?
2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid has a molecular weight of 341.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 91207736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).