[2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate

C21H15Br2N3O3 — CID 6058825

IUPAC[2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2c(Br)cc(Br)cc2/C=N\NC(=O)c2ccncc2)c1
InChIInChI=1S/C21H15Br2N3O3/c1-13-3-2-4-15(9-13)21(28)29-19-16(10-17(22)11-18(19)23)12-25-26-20(27)14-5-7-24-8-6-14/h2-12H,1H3,(H,26,27)/b25-12-
InChIKeyNDKUZCNDYMAKSS-ROTLSHHCSA-N
MW517.18 g/mol
LogP4.90
Rot. Bonds5

About [2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate

[2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate (PubChem CID 6058825) has the molecular formula C21H15Br2N3O3 and a molecular weight of 517.18 g/mol. Its IUPAC name is [2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
PubChem CID6058825
Molecular FormulaC21H15Br2N3O3
Molecular Weight517.18 g/mol
Exact Mass514.95
IUPAC Name[2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2c(Br)cc(Br)cc2/C=N\NC(=O)c2ccncc2)c1
InChIInChI=1S/C21H15Br2N3O3/c1-13-3-2-4-15(9-13)21(28)29-19-16(10-17(22)11-18(19)23)12-25-26-20(27)14-5-7-24-8-6-14/h2-12H,1H3,(H,26,27)/b25-12-
InChIKeyNDKUZCNDYMAKSS-ROTLSHHCSA-N
XLogP4.90
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.18
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

[2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 4914224
[2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126231139
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126231758
[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate
CID 126229766
(2,4-dibromo-6-formylphenyl) 3-methylbenzoate
CID 4766699
[2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6138569
[2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126400272
[2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126225196
N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 135643394
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126232751
N-[(E)-(3-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 6880126
N-[(3-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 690990

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate (CID 6058825) is [2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2c(Br)cc(Br)cc2/C=N\NC(=O)c2ccncc2)c1.
What is the InChIKey of [2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate?
The InChIKey is NDKUZCNDYMAKSS-ROTLSHHCSA-N. The full InChI is InChI=1S/C21H15Br2N3O3/c1-13-3-2-4-15(9-13)21(28)29-19-16(10-17(22)11-18(19)23)12-25-26-20(27)14-5-7-24-8-6-14/h2-12H,1H3,(H,26,27)/b25-12-.
What are the key properties of [2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate?
[2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate has a molecular weight of 517.18 g/mol, XLogP of 4.90, 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)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 6058825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).