[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate

C21H12Cl2N4O7 — CID 126233402

IUPAC[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate
SMILESO=C(Oc1c(/C=N/NC(=O)c2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H12Cl2N4O7/c22-14-6-9-16(17(23)10-14)20(28)25-24-11-13-2-1-3-18(27(32)33)19(13)34-21(29)12-4-7-15(8-5-12)26(30)31/h1-11H,(H,25,28)/b24-11+
InChIKeyUIUCYMBJJNJHLK-BHGWPJFGSA-N
MW503.25 g/mol
LogP4.79
Rot. Bonds7

About [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate

[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate (PubChem CID 126233402) has the molecular formula C21H12Cl2N4O7 and a molecular weight of 503.25 g/mol. Its IUPAC name is [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate
PubChem CID126233402
Molecular FormulaC21H12Cl2N4O7
Molecular Weight503.25 g/mol
Exact Mass502.01
IUPAC Name[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate
SMILESO=C(Oc1c(/C=N/NC(=O)c2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H12Cl2N4O7/c22-14-6-9-16(17(23)10-14)20(28)25-24-11-13-2-1-3-18(27(32)33)19(13)34-21(29)12-4-7-15(8-5-12)26(30)31/h1-11H,(H,25,28)/b24-11+
InChIKeyUIUCYMBJJNJHLK-BHGWPJFGSA-N
XLogP4.79
TPSA154.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.25
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126232118
[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate
CID 126225784
[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate
CID 126233991
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126233112
[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate
CID 126230526
2,4-dichloro-N-[(2-nitrophenyl)methylideneamino]benzamide
CID 774246
[2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate
CID 126229299
2,4-dichloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide
CID 4507805
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 126228361
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126230952
2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide
CID 5334573
[2-[(E)-3-[2-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126013446

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate?
The IUPAC name of [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate (CID 126233402) is [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate is O=C(Oc1c(/C=N/NC(=O)c2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate?
The InChIKey is UIUCYMBJJNJHLK-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H12Cl2N4O7/c22-14-6-9-16(17(23)10-14)20(28)25-24-11-13-2-1-3-18(27(32)33)19(13)34-21(29)12-4-7-15(8-5-12)26(30)31/h1-11H,(H,25,28)/b24-11+.
What are the key properties of [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate?
[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate has a molecular weight of 503.25 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate is sourced from PubChem (CID 126233402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).