2-[[2-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-3-pyridin-2-ylpropyl]iminomethyl]-4-nitrophenol

C23H21N5O6 — CID 136674663

IUPAC2-[[2-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-3-pyridin-2-ylpropyl]iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N\CC(C/N=C/c2cc([N+](=O)[O-])ccc2O)Cc2ccccn2)c1
InChIInChI=1S/C23H21N5O6/c29-22-6-4-20(27(31)32)10-17(22)14-24-12-16(9-19-3-1-2-8-26-19)13-25-15-18-11-21(28(33)34)5-7-23(18)30/h1-8,10-11,14-16,29-30H,9,12-13H2/b24-14-,25-15+
InChIKeyMSJJZNIEKGPLSX-WJVNUPORSA-N
MW463.45 g/mol
LogP3.71
Rot. Bonds10

About 2-[[2-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-3-pyridin-2-ylpropyl]iminomethyl]-4-nitrophenol

2-[[2-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-3-pyridin-2-ylpropyl]iminomethyl]-4-nitrophenol (PubChem CID 136674663) has the molecular formula C23H21N5O6 and a molecular weight of 463.45 g/mol. Its IUPAC name is 2-[[2-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-3-pyridin-2-ylpropyl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[2-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-3-pyridin-2-ylpropyl]iminomethyl]-4-nitrophenol
PubChem CID136674663
Molecular FormulaC23H21N5O6
Molecular Weight463.45 g/mol
Exact Mass463.15
IUPAC Name2-[[2-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-3-pyridin-2-ylpropyl]iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N\CC(C/N=C/c2cc([N+](=O)[O-])ccc2O)Cc2ccccn2)c1
InChIInChI=1S/C23H21N5O6/c29-22-6-4-20(27(31)32)10-17(22)14-24-12-16(9-19-3-1-2-8-26-19)13-25-15-18-11-21(28(33)34)5-7-23(18)30/h1-8,10-11,14-16,29-30H,9,12-13H2/b24-14-,25-15+
InChIKeyMSJJZNIEKGPLSX-WJVNUPORSA-N
XLogP3.71
TPSA164.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[[2-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-3-pyridin-2-ylpropyl]iminomethyl]-4-nitrophenol 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 2-[[2-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-3-pyridin-2-ylpropyl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[[2-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-3-pyridin-2-ylpropyl]iminomethyl]-4-nitrophenol (CID 136674663) is 2-[[2-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-3-pyridin-2-ylpropyl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[[2-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-3-pyridin-2-ylpropyl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[[2-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-3-pyridin-2-ylpropyl]iminomethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N\CC(C/N=C/c2cc([N+](=O)[O-])ccc2O)Cc2ccccn2)c1.
What is the InChIKey of 2-[[2-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-3-pyridin-2-ylpropyl]iminomethyl]-4-nitrophenol?
The InChIKey is MSJJZNIEKGPLSX-WJVNUPORSA-N. The full InChI is InChI=1S/C23H21N5O6/c29-22-6-4-20(27(31)32)10-17(22)14-24-12-16(9-19-3-1-2-8-26-19)13-25-15-18-11-21(28(33)34)5-7-23(18)30/h1-8,10-11,14-16,29-30H,9,12-13H2/b24-14-,25-15+.
What are the key properties of 2-[[2-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-3-pyridin-2-ylpropyl]iminomethyl]-4-nitrophenol?
2-[[2-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-3-pyridin-2-ylpropyl]iminomethyl]-4-nitrophenol has a molecular weight of 463.45 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-3-pyridin-2-ylpropyl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 136674663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).