2-[[(2-hydroxy-5-nitrophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol

C20H18N4O6 — CID 15367424

IUPAC2-[[(2-hydroxy-5-nitrophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CN(Cc2ccccn2)Cc2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C20H18N4O6/c25-19-6-4-17(23(27)28)9-14(19)11-22(13-16-3-1-2-8-21-16)12-15-10-18(24(29)30)5-7-20(15)26/h1-10,25-26H,11-13H2
InChIKeyITXIZOUMWVVPOB-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.51
Rot. Bonds8

About 2-[[(2-hydroxy-5-nitrophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol

2-[[(2-hydroxy-5-nitrophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol (PubChem CID 15367424) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-[[(2-hydroxy-5-nitrophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[(2-hydroxy-5-nitrophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
PubChem CID15367424
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Name2-[[(2-hydroxy-5-nitrophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CN(Cc2ccccn2)Cc2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C20H18N4O6/c25-19-6-4-17(23(27)28)9-14(19)11-22(13-16-3-1-2-8-21-16)12-15-10-18(24(29)30)5-7-20(15)26/h1-10,25-26H,11-13H2
InChIKeyITXIZOUMWVVPOB-UHFFFAOYSA-N
XLogP3.51
TPSA142.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-[[(2-hydroxy-5-nitrophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
The IUPAC name of 2-[[(2-hydroxy-5-nitrophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol (CID 15367424) is 2-[[(2-hydroxy-5-nitrophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[(2-hydroxy-5-nitrophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[(2-hydroxy-5-nitrophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(CN(Cc2ccccn2)Cc2cc([N+](=O)[O-])ccc2O)c1.
What is the InChIKey of 2-[[(2-hydroxy-5-nitrophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
The InChIKey is ITXIZOUMWVVPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6/c25-19-6-4-17(23(27)28)9-14(19)11-22(13-16-3-1-2-8-21-16)12-15-10-18(24(29)30)5-7-20(15)26/h1-10,25-26H,11-13H2.
What are the key properties of 2-[[(2-hydroxy-5-nitrophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
2-[[(2-hydroxy-5-nitrophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol has a molecular weight of 410.39 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-5-nitrophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol is sourced from PubChem (CID 15367424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).