[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate

C21H15N5O9 — CID 6229262

IUPAC[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H15N5O9/c1-34-16-6-3-14(4-7-16)21(27)35-20-9-2-13(10-19(20)26(32)33)12-22-23-17-8-5-15(24(28)29)11-18(17)25(30)31/h2-12,23H,1H3/b22-12-
InChIKeyYVMWFFMHCJRRHM-UUYOSTAYSA-N
MW481.38 g/mol
LogP4.09
Rot. Bonds9

About [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate

[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate (PubChem CID 6229262) has the molecular formula C21H15N5O9 and a molecular weight of 481.38 g/mol. Its IUPAC name is [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
PubChem CID6229262
Molecular FormulaC21H15N5O9
Molecular Weight481.38 g/mol
Exact Mass481.09
IUPAC Name[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H15N5O9/c1-34-16-6-3-14(4-7-16)21(27)35-20-9-2-13(10-19(20)26(32)33)12-22-23-17-8-5-15(24(28)29)11-18(17)25(30)31/h2-12,23H,1H3/b22-12-
InChIKeyYVMWFFMHCJRRHM-UUYOSTAYSA-N
XLogP4.09
TPSA189.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 94844462
[4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5036166
[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 4506105
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6261751
[4-[(Z)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5457609
methyl N-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl]carbamate
CID 18531970
methyl 4-[[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]benzoate
CID 5222372
ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126214584
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 40963712
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 3525992
[4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
CID 1244221
2-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-methoxyphenol
CID 4227419

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate (CID 6229262) is [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate?
The InChIKey is YVMWFFMHCJRRHM-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H15N5O9/c1-34-16-6-3-14(4-7-16)21(27)35-20-9-2-13(10-19(20)26(32)33)12-22-23-17-8-5-15(24(28)29)11-18(17)25(30)31/h2-12,23H,1H3/b22-12-.
What are the key properties of [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate?
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate has a molecular weight of 481.38 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate is sourced from PubChem (CID 6229262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).