[2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate

C20H11Br3IN3O3 — CID 99659429

IUPAC[2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESO=C(N/N=C\c1cc(Br)cc(Br)c1OC(=O)c1ccccc1I)c1cncc(Br)c1
InChIInChI=1S/C20H11Br3IN3O3/c21-13-5-11(9-26-27-19(28)12-6-14(22)10-25-8-12)18(16(23)7-13)30-20(29)15-3-1-2-4-17(15)24/h1-10H,(H,27,28)/b26-9-
InChIKeyOQQCGPUPXMXAIH-WMDMUMDLSA-N
MW707.94 g/mol
LogP5.96
Rot. Bonds5

About [2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate

[2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate (PubChem CID 99659429) has the molecular formula C20H11Br3IN3O3 and a molecular weight of 707.94 g/mol. Its IUPAC name is [2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
PubChem CID99659429
Molecular FormulaC20H11Br3IN3O3
Molecular Weight707.94 g/mol
Exact Mass704.74
IUPAC Name[2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESO=C(N/N=C\c1cc(Br)cc(Br)c1OC(=O)c1ccccc1I)c1cncc(Br)c1
InChIInChI=1S/C20H11Br3IN3O3/c21-13-5-11(9-26-27-19(28)12-6-14(22)10-25-8-12)18(16(23)7-13)30-20(29)15-3-1-2-4-17(15)24/h1-10H,(H,27,28)/b26-9-
InChIKeyOQQCGPUPXMXAIH-WMDMUMDLSA-N
XLogP5.96
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.94
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate
CID 5113934
[2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 4914224
[3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 6047230
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-iodobenzamide
CID 2247557
[2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 6058825
[2,4-dibromo-6-[(Z)-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 6242414
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 126400296
5-bromo-N-[(Z)-(2-hydroxy-5-iodophenyl)methylideneamino]pyridine-3-carboxamide
CID 136739125
N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 110505804
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 136882425
5-bromo-N-[(E)-(2,4-dibromo-5-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 51042921
5-bromo-N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]pyridine-3-carboxamide
CID 135643230

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The IUPAC name of [2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate (CID 99659429) is [2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate.
What is the SMILES notation for [2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The canonical SMILES for [2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate is O=C(N/N=C\c1cc(Br)cc(Br)c1OC(=O)c1ccccc1I)c1cncc(Br)c1.
What is the InChIKey of [2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The InChIKey is OQQCGPUPXMXAIH-WMDMUMDLSA-N. The full InChI is InChI=1S/C20H11Br3IN3O3/c21-13-5-11(9-26-27-19(28)12-6-14(22)10-25-8-12)18(16(23)7-13)30-20(29)15-3-1-2-4-17(15)24/h1-10H,(H,27,28)/b26-9-.
What are the key properties of [2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
[2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate has a molecular weight of 707.94 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate is sourced from PubChem (CID 99659429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).