[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate

C16H15BrN2O3 — CID 169383922

IUPAC[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
SMILESCOc1cc(C=NNc2ccccc2)c(Br)cc1OC(C)=O
InChIInChI=1S/C16H15BrN2O3/c1-11(20)22-16-9-14(17)12(8-15(16)21-2)10-18-19-13-6-4-3-5-7-13/h3-10,19H,1-2H3
InChIKeyOXMCGSKBCLFKGE-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.83
Rot. Bonds5

About [5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate

[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate (PubChem CID 169383922) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is [5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
PubChem CID169383922
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Name[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
SMILESCOc1cc(C=NNc2ccccc2)c(Br)cc1OC(C)=O
InChIInChI=1S/C16H15BrN2O3/c1-11(20)22-16-9-14(17)12(8-15(16)21-2)10-18-19-13-6-4-3-5-7-13/h3-10,19H,1-2H3
InChIKeyOXMCGSKBCLFKGE-UHFFFAOYSA-N
XLogP3.83
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.83
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

4-bromo-2-methoxy-5-[(phenylhydrazinylidene)methyl]phenol
CID 169381526
[4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169382888
N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide
CID 169383368
[5-bromo-2-methoxy-4-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate
CID 45037629
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 1001834
3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 19580133
[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 168571941
[5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate
CID 5056187
N-[(4,5-dimethoxy-2-methylphenyl)methylideneamino]aniline
CID 4212050
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-methylaniline
CID 9014557
2-[5-bromo-4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-phenylacetamide
CID 57365578
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 9077699

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate?
The IUPAC name of [5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate (CID 169383922) is [5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate.
What is the SMILES notation for [5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate?
The canonical SMILES for [5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate is COc1cc(C=NNc2ccccc2)c(Br)cc1OC(C)=O.
What is the InChIKey of [5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate?
The InChIKey is OXMCGSKBCLFKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-11(20)22-16-9-14(17)12(8-15(16)21-2)10-18-19-13-6-4-3-5-7-13/h3-10,19H,1-2H3.
What are the key properties of [5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate?
[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate has a molecular weight of 363.21 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate is sourced from PubChem (CID 169383922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).