4-nitro-2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol

C11H9N5O3 — CID 155554188

IUPAC4-nitro-2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncccn2)c1
InChIInChI=1S/C11H9N5O3/c17-10-3-2-9(16(18)19)6-8(10)7-14-15-11-12-4-1-5-13-11/h1-7,17H,(H,12,13,15)/b14-7+
InChIKeyZMZIDKKZSVLJOI-VGOFMYFVSA-N
MW259.23 g/mol
LogP1.54
Rot. Bonds4

About 4-nitro-2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol

4-nitro-2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol (PubChem CID 155554188) has the molecular formula C11H9N5O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is 4-nitro-2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol.

Molecular Properties

Compound Name4-nitro-2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol
PubChem CID155554188
Molecular FormulaC11H9N5O3
Molecular Weight259.23 g/mol
Exact Mass259.07
IUPAC Name4-nitro-2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncccn2)c1
InChIInChI=1S/C11H9N5O3/c17-10-3-2-9(16(18)19)6-8(10)7-14-15-11-12-4-1-5-13-11/h1-7,17H,(H,12,13,15)/b14-7+
InChIKeyZMZIDKKZSVLJOI-VGOFMYFVSA-N
XLogP1.54
TPSA113.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol?
The IUPAC name of 4-nitro-2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol (CID 155554188) is 4-nitro-2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol.
What is the SMILES notation for 4-nitro-2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol?
The canonical SMILES for 4-nitro-2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol is O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncccn2)c1.
What is the InChIKey of 4-nitro-2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol?
The InChIKey is ZMZIDKKZSVLJOI-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H9N5O3/c17-10-3-2-9(16(18)19)6-8(10)7-14-15-11-12-4-1-5-13-11/h1-7,17H,(H,12,13,15)/b14-7+.
What are the key properties of 4-nitro-2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol?
4-nitro-2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol has a molecular weight of 259.23 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]phenol is sourced from PubChem (CID 155554188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).