[4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate

C21H16N2O4 — CID 1244187

IUPAC[4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate
SMILESCc1ccc(/N=C/c2ccc(OC(=O)c3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H16N2O4/c1-15-7-10-18(11-8-15)22-14-16-9-12-20(19(13-16)23(25)26)27-21(24)17-5-3-2-4-6-17/h2-14H,1H3/b22-14+
InChIKeyYSUPNJZHLNTNEH-HYARGMPZSA-N
MW360.37 g/mol
LogP4.87
Rot. Bonds5

About [4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate

[4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate (PubChem CID 1244187) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is [4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate
PubChem CID1244187
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name[4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate
SMILESCc1ccc(/N=C/c2ccc(OC(=O)c3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H16N2O4/c1-15-7-10-18(11-8-15)22-14-16-9-12-20(19(13-16)23(25)26)27-21(24)17-5-3-2-4-6-17/h2-14H,1H3/b22-14+
InChIKeyYSUPNJZHLNTNEH-HYARGMPZSA-N
XLogP4.87
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.87
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate
CID 1244133
[4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5036166
[4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
CID 1244221
butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate
CID 3946516
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6261751
methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 137171985
[2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 41031518
2-methoxy-4-[(4-methylphenyl)iminomethyl]-6-nitrophenol
CID 135851114
[2-methoxy-4-[[(4-methylphenyl)hydrazinylidene]methyl]phenyl] benzoate
CID 110840980
1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine
CID 126123220
(4,5-dicyano-2-nitrophenyl) benzoate
CID 13007070
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126220246

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate?
The IUPAC name of [4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate (CID 1244187) is [4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate.
What is the SMILES notation for [4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate?
The canonical SMILES for [4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate is Cc1ccc(/N=C/c2ccc(OC(=O)c3ccccc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate?
The InChIKey is YSUPNJZHLNTNEH-HYARGMPZSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-15-7-10-18(11-8-15)22-14-16-9-12-20(19(13-16)23(25)26)27-21(24)17-5-3-2-4-6-17/h2-14H,1H3/b22-14+.
What are the key properties of [4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate?
[4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate has a molecular weight of 360.37 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate is sourced from PubChem (CID 1244187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).