2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol

C20H16N2O4 — CID 137172966

IUPAC2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol
SMILESCc1ccc(Oc2ccc(/N=C/c3cccc([N+](=O)[O-])c3O)cc2)cc1
InChIInChI=1S/C20H16N2O4/c1-14-5-9-17(10-6-14)26-18-11-7-16(8-12-18)21-13-15-3-2-4-19(20(15)23)22(24)25/h2-13,23H,1H3/b21-13+
InChIKeyJKVJJBQLGDZUGS-FYJGNVAPSA-N
MW348.36 g/mol
LogP5.15
Rot. Bonds5

About 2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol

2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol (PubChem CID 137172966) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol
PubChem CID137172966
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol
SMILESCc1ccc(Oc2ccc(/N=C/c3cccc([N+](=O)[O-])c3O)cc2)cc1
InChIInChI=1S/C20H16N2O4/c1-14-5-9-17(10-6-14)26-18-11-7-16(8-12-18)21-13-15-3-2-4-19(20(15)23)22(24)25/h2-13,23H,1H3/b21-13+
InChIKeyJKVJJBQLGDZUGS-FYJGNVAPSA-N
XLogP5.15
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.36
LogP ≤ 55.15
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'}

Analyze 2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(3-chlorophenoxy)phenyl]iminomethyl]-6-nitrophenol
CID 137172953
2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 3429052
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990
2-[(2,4-dimethylphenyl)iminomethyl]-6-nitrophenol
CID 137173262
2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 1243589
2-(methyliminomethyl)-6-nitrophenol
CID 4779353
N-(4-methoxyphenyl)-1-(2-nitrophenyl)methanimine
CID 520164
3-[[4-[4-[(3-formyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-2-hydroxybenzaldehyde
CID 137256651
[4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4197792
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766
2-fluoro-6-[[4-[4-[(3-fluoro-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 135939522
methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 4230242

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol?
The IUPAC name of 2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol (CID 137172966) is 2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol is Cc1ccc(Oc2ccc(/N=C/c3cccc([N+](=O)[O-])c3O)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol?
The InChIKey is JKVJJBQLGDZUGS-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-14-5-9-17(10-6-14)26-18-11-7-16(8-12-18)21-13-15-3-2-4-19(20(15)23)22(24)25/h2-13,23H,1H3/b21-13+.
What are the key properties of 2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol?
2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol has a molecular weight of 348.36 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 137172966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).