[2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate

C23H15BrN4O6 — CID 6241633

IUPAC[2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate
SMILESN#Cc1ccccc1OCC(=O)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1OC(=O)c1ccccc1
InChIInChI=1S/C23H15BrN4O6/c24-19-11-18(28(31)32)10-17(22(19)34-23(30)15-6-2-1-3-7-15)13-26-27-21(29)14-33-20-9-5-4-8-16(20)12-25/h1-11,13H,14H2,(H,27,29)/b26-13-
InChIKeyKBQYSTHUIPMNNN-ZMFRSBBQSA-N
MW523.30 g/mol
LogP3.98
Rot. Bonds8

About [2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate

[2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate (PubChem CID 6241633) has the molecular formula C23H15BrN4O6 and a molecular weight of 523.30 g/mol. Its IUPAC name is [2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate.

Molecular Properties

Compound Name[2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate
PubChem CID6241633
Molecular FormulaC23H15BrN4O6
Molecular Weight523.30 g/mol
Exact Mass522.02
IUPAC Name[2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate
SMILESN#Cc1ccccc1OCC(=O)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1OC(=O)c1ccccc1
InChIInChI=1S/C23H15BrN4O6/c24-19-11-18(28(31)32)10-17(22(19)34-23(30)15-6-2-1-3-7-15)13-26-27-21(29)14-33-20-9-5-4-8-16(20)12-25/h1-11,13H,14H2,(H,27,29)/b26-13-
InChIKeyKBQYSTHUIPMNNN-ZMFRSBBQSA-N
XLogP3.98
TPSA143.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.30
LogP ≤ 53.98
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-(2-cyanophenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135419880
[4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 4612284
2-(2-cyanophenoxy)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 9467550
[2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6090277
[2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate
CID 5113934
[4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate
CID 6322734
2-(2-cyanophenoxy)-N-[(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 4079853
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
[2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 5457549
[4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 3098155
N-(benzylideneamino)-2-(2-cyanophenoxy)acetamide
CID 789568
[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6065706

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate?
The IUPAC name of [2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate (CID 6241633) is [2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate.
What is the SMILES notation for [2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate?
The canonical SMILES for [2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate is N#Cc1ccccc1OCC(=O)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1OC(=O)c1ccccc1.
What is the InChIKey of [2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate?
The InChIKey is KBQYSTHUIPMNNN-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H15BrN4O6/c24-19-11-18(28(31)32)10-17(22(19)34-23(30)15-6-2-1-3-7-15)13-26-27-21(29)14-33-20-9-5-4-8-16(20)12-25/h1-11,13H,14H2,(H,27,29)/b26-13-.
What are the key properties of [2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate?
[2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate has a molecular weight of 523.30 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate is sourced from PubChem (CID 6241633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).