[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate

C22H15Cl2N3O6 — CID 126225784

IUPAC[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(/C=N/NC(=O)c3ccc(Cl)cc3Cl)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C22H15Cl2N3O6/c1-32-16-6-2-4-13(10-16)22(29)33-20-14(5-3-7-19(20)27(30)31)12-25-26-21(28)17-9-8-15(23)11-18(17)24/h2-12H,1H3,(H,26,28)/b25-12+
InChIKeyOJKVJQXQTRBLAA-BRJLIKDPSA-N
MW488.28 g/mol
LogP4.89
Rot. Bonds7

About [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate

[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate (PubChem CID 126225784) has the molecular formula C22H15Cl2N3O6 and a molecular weight of 488.28 g/mol. Its IUPAC name is [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate
PubChem CID126225784
Molecular FormulaC22H15Cl2N3O6
Molecular Weight488.28 g/mol
Exact Mass487.03
IUPAC Name[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(/C=N/NC(=O)c3ccc(Cl)cc3Cl)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C22H15Cl2N3O6/c1-32-16-6-2-4-13(10-16)22(29)33-20-14(5-3-7-19(20)27(30)31)12-25-26-21(28)17-9-8-15(23)11-18(17)24/h2-12H,1H3,(H,26,28)/b25-12+
InChIKeyOJKVJQXQTRBLAA-BRJLIKDPSA-N
XLogP4.89
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.28
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate
CID 126233402
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate
CID 126228886
[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate
CID 126233991
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 126228361
2,4-dichloro-N-[(2-nitrophenyl)methylideneamino]benzamide
CID 774246
[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-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate
CID 126228071
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126232118
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137076513
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-methoxybenzamide
CID 139078702
[2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate
CID 126226376

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate?
The IUPAC name of [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate (CID 126225784) is [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate.
What is the SMILES notation for [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate?
The canonical SMILES for [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2c(/C=N/NC(=O)c3ccc(Cl)cc3Cl)cccc2[N+](=O)[O-])c1.
What is the InChIKey of [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate?
The InChIKey is OJKVJQXQTRBLAA-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H15Cl2N3O6/c1-32-16-6-2-4-13(10-16)22(29)33-20-14(5-3-7-19(20)27(30)31)12-25-26-21(28)17-9-8-15(23)11-18(17)24/h2-12H,1H3,(H,26,28)/b25-12+.
What are the key properties of [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate?
[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate has a molecular weight of 488.28 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate is sourced from PubChem (CID 126225784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).