4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol

C13H11N3O3 — CID 3418089

IUPAC4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/Cc2ccccn2)c1
InChIInChI=1S/C13H11N3O3/c17-13-5-4-12(16(18)19)7-10(13)8-14-9-11-3-1-2-6-15-11/h1-8,17H,9H2/b14-8+
InChIKeyLRNOXEIZJRDUHP-RIYZIHGNSA-N
MW257.25 g/mol
LogP2.31
Rot. Bonds4

About 4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol

4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol (PubChem CID 3418089) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol.

Molecular Properties

Compound Name4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol
PubChem CID3418089
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/Cc2ccccn2)c1
InChIInChI=1S/C13H11N3O3/c17-13-5-4-12(16(18)19)7-10(13)8-14-9-11-3-1-2-6-15-11/h1-8,17H,9H2/b14-8+
InChIKeyLRNOXEIZJRDUHP-RIYZIHGNSA-N
XLogP2.31
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol?
The IUPAC name of 4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol (CID 3418089) is 4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol.
What is the SMILES notation for 4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol?
The canonical SMILES for 4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol is O=[N+]([O-])c1ccc(O)c(/C=N/Cc2ccccn2)c1.
What is the InChIKey of 4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol?
The InChIKey is LRNOXEIZJRDUHP-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H11N3O3/c17-13-5-4-12(16(18)19)7-10(13)8-14-9-11-3-1-2-6-15-11/h1-8,17H,9H2/b14-8+.
What are the key properties of 4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol?
4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol has a molecular weight of 257.25 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol is sourced from PubChem (CID 3418089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).