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

C22H15BrIN3O6 — CID 6250640

IUPAC[4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Br)N/N=C\c1ccc(OC(=O)c2ccccc2I)cc1
InChIInChI=1S/C22H15BrIN3O6/c23-18-11-15(27(30)31)7-10-20(18)32-13-21(28)26-25-12-14-5-8-16(9-6-14)33-22(29)17-3-1-2-4-19(17)24/h1-12H,13H2,(H,26,28)/b25-12-
InChIKeyMFBUYZMDTDVMJK-ROTLSHHCSA-N
MW624.19 g/mol
LogP4.71
Rot. Bonds8

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

[4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate (PubChem CID 6250640) has the molecular formula C22H15BrIN3O6 and a molecular weight of 624.19 g/mol. Its IUPAC name is [4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
PubChem CID6250640
Molecular FormulaC22H15BrIN3O6
Molecular Weight624.19 g/mol
Exact Mass622.92
IUPAC Name[4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Br)N/N=C\c1ccc(OC(=O)c2ccccc2I)cc1
InChIInChI=1S/C22H15BrIN3O6/c23-18-11-15(27(30)31)7-10-20(18)32-13-21(28)26-25-12-14-5-8-16(9-6-14)33-22(29)17-3-1-2-4-19(17)24/h1-12H,13H2,(H,26,28)/b25-12-
InChIKeyMFBUYZMDTDVMJK-ROTLSHHCSA-N
XLogP4.71
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.19
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3649367
[4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 46502605
[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6036518
[4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6157941
[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 4296831
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6875539
2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 1165506
[4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 3098155
[4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6258264
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 3714973
2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 46502473

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The IUPAC name of [4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate (CID 6250640) is [4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate is O=C(COc1ccc([N+](=O)[O-])cc1Br)N/N=C\c1ccc(OC(=O)c2ccccc2I)cc1.
What is the InChIKey of [4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The InChIKey is MFBUYZMDTDVMJK-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H15BrIN3O6/c23-18-11-15(27(30)31)7-10-20(18)32-13-21(28)26-25-12-14-5-8-16(9-6-14)33-22(29)17-3-1-2-4-19(17)24/h1-12H,13H2,(H,26,28)/b25-12-.
What are the key properties of [4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
[4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate has a molecular weight of 624.19 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate is sourced from PubChem (CID 6250640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).