[2-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-5-methylphenyl]-dioxidoazanium

C17H17BrN3O5- — CID 172986252

IUPAC[2-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-5-methylphenyl]-dioxidoazanium
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)COc1ccc(C)cc1[NH+]([O-])[O-]
InChIInChI=1S/C17H17BrN3O5/c1-11-3-5-16(14(7-11)21(23)24)26-10-17(22)20-19-9-12-8-13(18)4-6-15(12)25-2/h3-9,21H,10H2,1-2H3,(H,20,22)/q-1/b19-9+
InChIKeyRWQGXSQGMNZSEV-DJKKODMXSA-N
MW423.24 g/mol
LogP1.81
Rot. Bonds7

About [2-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-5-methylphenyl]-dioxidoazanium

[2-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-5-methylphenyl]-dioxidoazanium (PubChem CID 172986252) has the molecular formula C17H17BrN3O5- and a molecular weight of 423.24 g/mol. Its IUPAC name is [2-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-5-methylphenyl]-dioxidoazanium.

Molecular Properties

Compound Name[2-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-5-methylphenyl]-dioxidoazanium
PubChem CID172986252
Molecular FormulaC17H17BrN3O5-
Molecular Weight423.24 g/mol
Exact Mass422.04
IUPAC Name[2-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-5-methylphenyl]-dioxidoazanium
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)COc1ccc(C)cc1[NH+]([O-])[O-]
InChIInChI=1S/C17H17BrN3O5/c1-11-3-5-16(14(7-11)21(23)24)26-10-17(22)20-19-9-12-8-13(18)4-6-15(12)25-2/h3-9,21H,10H2,1-2H3,(H,20,22)/q-1/b19-9+
InChIKeyRWQGXSQGMNZSEV-DJKKODMXSA-N
XLogP1.81
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.24
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2,4-dimethylphenoxy)acetamide
CID 3788031
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 4175101
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 1244687
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide
CID 97034194
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6869999
2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 1246272
[4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4182018
2-(2,4-dimethylphenoxy)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6891509
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-bromo-2-methylphenoxy)acetamide
CID 3423079
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 19207980
[4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6030700
[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619201

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-5-methylphenyl]-dioxidoazanium?
The IUPAC name of [2-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-5-methylphenyl]-dioxidoazanium (CID 172986252) is [2-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-5-methylphenyl]-dioxidoazanium.
What is the SMILES notation for [2-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-5-methylphenyl]-dioxidoazanium?
The canonical SMILES for [2-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-5-methylphenyl]-dioxidoazanium is COc1ccc(Br)cc1/C=N/NC(=O)COc1ccc(C)cc1[NH+]([O-])[O-].
What is the InChIKey of [2-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-5-methylphenyl]-dioxidoazanium?
The InChIKey is RWQGXSQGMNZSEV-DJKKODMXSA-N. The full InChI is InChI=1S/C17H17BrN3O5/c1-11-3-5-16(14(7-11)21(23)24)26-10-17(22)20-19-9-12-8-13(18)4-6-15(12)25-2/h3-9,21H,10H2,1-2H3,(H,20,22)/q-1/b19-9+.
What are the key properties of [2-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-5-methylphenyl]-dioxidoazanium?
[2-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-5-methylphenyl]-dioxidoazanium has a molecular weight of 423.24 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-5-methylphenyl]-dioxidoazanium is sourced from PubChem (CID 172986252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).