2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol

C13H9N3O5 — CID 5159990

IUPAC2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C13H9N3O5/c17-13-9(2-1-3-12(13)16(20)21)8-14-10-4-6-11(7-5-10)15(18)19/h1-8,17H/b14-8+
InChIKeyFXMDETNQUFEBSY-RIYZIHGNSA-N
MW287.23 g/mol
LogP2.96
Rot. Bonds4

About 2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol

2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol (PubChem CID 5159990) has the molecular formula C13H9N3O5 and a molecular weight of 287.23 g/mol. Its IUPAC name is 2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol.

Molecular Properties

Compound Name2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
PubChem CID5159990
Molecular FormulaC13H9N3O5
Molecular Weight287.23 g/mol
Exact Mass287.05
IUPAC Name2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C13H9N3O5/c17-13-9(2-1-3-12(13)16(20)21)8-14-10-4-6-11(7-5-10)15(18)19/h1-8,17H/b14-8+
InChIKeyFXMDETNQUFEBSY-RIYZIHGNSA-N
XLogP2.96
TPSA118.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 3429052
2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol
CID 137172966
2-(methyliminomethyl)-6-nitrophenol
CID 4779353
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 137173396
2-[[4-(3-chlorophenoxy)phenyl]iminomethyl]-6-nitrophenol
CID 137172953
3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol
CID 3111549
2-[(4-nitrophenyl)iminomethyl]naphthalen-1-ol
CID 135885630
2-[(2,4-dimethylphenyl)iminomethyl]-6-nitrophenol
CID 137173262
2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
CID 135615334
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581
N-(4-fluorophenyl)-1-(2-nitrophenyl)methanimine
CID 794265
2-nitro-6-(propyliminomethyl)phenol
CID 136693324

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol?
The IUPAC name of 2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol (CID 5159990) is 2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol.
What is the SMILES notation for 2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol?
The canonical SMILES for 2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol is O=[N+]([O-])c1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of 2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol?
The InChIKey is FXMDETNQUFEBSY-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H9N3O5/c17-13-9(2-1-3-12(13)16(20)21)8-14-10-4-6-11(7-5-10)15(18)19/h1-8,17H/b14-8+.
What are the key properties of 2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol?
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol has a molecular weight of 287.23 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol is sourced from PubChem (CID 5159990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).