4-nitro-2-(2-piperazin-1-ylethyliminomethyl)phenol

C13H18N4O3 — CID 136734862

IUPAC4-nitro-2-(2-piperazin-1-ylethyliminomethyl)phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/CCN2CCNCC2)c1
InChIInChI=1S/C13H18N4O3/c18-13-2-1-12(17(19)20)9-11(13)10-15-5-8-16-6-3-14-4-7-16/h1-2,9-10,14,18H,3-8H2/b15-10+
InChIKeyDQBRKKVGJYSSJO-XNTDXEJSSA-N
MW278.31 g/mol
LogP0.62
Rot. Bonds5

About 4-nitro-2-(2-piperazin-1-ylethyliminomethyl)phenol

4-nitro-2-(2-piperazin-1-ylethyliminomethyl)phenol (PubChem CID 136734862) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-nitro-2-(2-piperazin-1-ylethyliminomethyl)phenol.

Molecular Properties

Compound Name4-nitro-2-(2-piperazin-1-ylethyliminomethyl)phenol
PubChem CID136734862
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name4-nitro-2-(2-piperazin-1-ylethyliminomethyl)phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/CCN2CCNCC2)c1
InChIInChI=1S/C13H18N4O3/c18-13-2-1-12(17(19)20)9-11(13)10-15-5-8-16-6-3-14-4-7-16/h1-2,9-10,14,18H,3-8H2/b15-10+
InChIKeyDQBRKKVGJYSSJO-XNTDXEJSSA-N
XLogP0.62
TPSA91.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-nitro-2-(2-piperazin-1-ylethyliminomethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(2-piperazin-1-ylethyliminomethyl)phenol?
The IUPAC name of 4-nitro-2-(2-piperazin-1-ylethyliminomethyl)phenol (CID 136734862) is 4-nitro-2-(2-piperazin-1-ylethyliminomethyl)phenol.
What is the SMILES notation for 4-nitro-2-(2-piperazin-1-ylethyliminomethyl)phenol?
The canonical SMILES for 4-nitro-2-(2-piperazin-1-ylethyliminomethyl)phenol is O=[N+]([O-])c1ccc(O)c(/C=N/CCN2CCNCC2)c1.
What is the InChIKey of 4-nitro-2-(2-piperazin-1-ylethyliminomethyl)phenol?
The InChIKey is DQBRKKVGJYSSJO-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H18N4O3/c18-13-2-1-12(17(19)20)9-11(13)10-15-5-8-16-6-3-14-4-7-16/h1-2,9-10,14,18H,3-8H2/b15-10+.
What are the key properties of 4-nitro-2-(2-piperazin-1-ylethyliminomethyl)phenol?
4-nitro-2-(2-piperazin-1-ylethyliminomethyl)phenol has a molecular weight of 278.31 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(2-piperazin-1-ylethyliminomethyl)phenol is sourced from PubChem (CID 136734862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).