[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C22H15Br2N3O6 — CID 6065706

IUPAC[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(COc1ccccc1[N+](=O)[O-])N/N=C\c1cc(Br)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H15Br2N3O6/c23-16-7-5-14(6-8-16)22(29)33-19-10-9-17(24)11-15(19)12-25-26-21(28)13-32-20-4-2-1-3-18(20)27(30)31/h1-12H,13H2,(H,26,28)/b25-12-
InChIKeyNZHLOAOEQVGGGP-ROTLSHHCSA-N
MW577.19 g/mol
LogP4.87
Rot. Bonds8

About [4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 6065706) has the molecular formula C22H15Br2N3O6 and a molecular weight of 577.19 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID6065706
Molecular FormulaC22H15Br2N3O6
Molecular Weight577.19 g/mol
Exact Mass574.93
IUPAC Name[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(COc1ccccc1[N+](=O)[O-])N/N=C\c1cc(Br)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H15Br2N3O6/c23-16-7-5-14(6-8-16)22(29)33-19-10-9-17(24)11-15(19)12-25-26-21(28)13-32-20-4-2-1-3-18(20)27(30)31/h1-12H,13H2,(H,26,28)/b25-12-
InChIKeyNZHLOAOEQVGGGP-ROTLSHHCSA-N
XLogP4.87
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.19
LogP ≤ 54.87
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

[4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 3404303
[4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 4612284
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5003474
[4-bromo-2-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate
CID 6322734
[4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3973444
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3823880
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136757938
[4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3810170
N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7038077
[4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 1165546
[2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate
CID 125115444
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 6065706) is [4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is O=C(COc1ccccc1[N+](=O)[O-])N/N=C\c1cc(Br)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is NZHLOAOEQVGGGP-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H15Br2N3O6/c23-16-7-5-14(6-8-16)22(29)33-19-10-9-17(24)11-15(19)12-25-26-21(28)13-32-20-4-2-1-3-18(20)27(30)31/h1-12H,13H2,(H,26,28)/b25-12-.
What are the key properties of [4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 577.19 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 6065706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).