2-[4-(4-nitrophenyl)piperazin-1-yl]phenol

C16H17N3O3 — CID 5033608

IUPAC2-[4-(4-nitrophenyl)piperazin-1-yl]phenol
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C16H17N3O3/c20-16-4-2-1-3-15(16)18-11-9-17(10-12-18)13-5-7-14(8-6-13)19(21)22/h1-8,20H,9-12H2
InChIKeyGFPWEINMRWMQTM-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.63
Rot. Bonds3

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

2-[4-(4-nitrophenyl)piperazin-1-yl]phenol (PubChem CID 5033608) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)piperazin-1-yl]phenol.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)piperazin-1-yl]phenol
PubChem CID5033608
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name2-[4-(4-nitrophenyl)piperazin-1-yl]phenol
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C16H17N3O3/c20-16-4-2-1-3-15(16)18-11-9-17(10-12-18)13-5-7-14(8-6-13)19(21)22/h1-8,20H,9-12H2
InChIKeyGFPWEINMRWMQTM-UHFFFAOYSA-N
XLogP2.63
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.63
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]phenol?
The IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-yl]phenol (CID 5033608) is 2-[4-(4-nitrophenyl)piperazin-1-yl]phenol.
What is the SMILES notation for 2-[4-(4-nitrophenyl)piperazin-1-yl]phenol?
The canonical SMILES for 2-[4-(4-nitrophenyl)piperazin-1-yl]phenol is O=[N+]([O-])c1ccc(N2CCN(c3ccccc3O)CC2)cc1.
What is the InChIKey of 2-[4-(4-nitrophenyl)piperazin-1-yl]phenol?
The InChIKey is GFPWEINMRWMQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-16-4-2-1-3-15(16)18-11-9-17(10-12-18)13-5-7-14(8-6-13)19(21)22/h1-8,20H,9-12H2.
What are the key properties of 2-[4-(4-nitrophenyl)piperazin-1-yl]phenol?
2-[4-(4-nitrophenyl)piperazin-1-yl]phenol has a molecular weight of 299.33 g/mol, XLogP of 2.63, 3 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]phenol is sourced from PubChem (CID 5033608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).