[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate

C21H14N4O8 — CID 126229343

IUPAC[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1ccccc1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14N4O8/c26-18-4-2-1-3-17(18)20(27)23-22-12-14-11-16(25(31)32)9-10-19(14)33-21(28)13-5-7-15(8-6-13)24(29)30/h1-12,26H,(H,23,27)/b22-12+
InChIKeyHFJNUKNAFLCDCM-WSDLNYQXSA-N
MW450.36 g/mol
LogP3.19
Rot. Bonds7

About [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate

[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate (PubChem CID 126229343) has the molecular formula C21H14N4O8 and a molecular weight of 450.36 g/mol. Its IUPAC name is [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate
PubChem CID126229343
Molecular FormulaC21H14N4O8
Molecular Weight450.36 g/mol
Exact Mass450.08
IUPAC Name[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1ccccc1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14N4O8/c26-18-4-2-1-3-17(18)20(27)23-22-12-14-11-16(25(31)32)9-10-19(14)33-21(28)13-5-7-15(8-6-13)24(29)30/h1-12,26H,(H,23,27)/b22-12+
InChIKeyHFJNUKNAFLCDCM-WSDLNYQXSA-N
XLogP3.19
TPSA174.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate
CID 126232899
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
CID 126228047
bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate
CID 6522591
[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126002403
[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126007684
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methoxybenzoate
CID 126233873
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate
CID 126230398
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126223684
[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1100671
[2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231239
2-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitrobenzamide
CID 3358963

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate?
The IUPAC name of [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate (CID 126229343) is [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate is O=C(Oc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1ccccc1O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate?
The InChIKey is HFJNUKNAFLCDCM-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H14N4O8/c26-18-4-2-1-3-17(18)20(27)23-22-12-14-11-16(25(31)32)9-10-19(14)33-21(28)13-5-7-15(8-6-13)24(29)30/h1-12,26H,(H,23,27)/b22-12+.
What are the key properties of [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate?
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate has a molecular weight of 450.36 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate is sourced from PubChem (CID 126229343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).