N-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C17H14BrN3O5 — CID 135590381

IUPACN-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C17H14BrN3O5/c18-12-2-3-13(22)11(5-12)7-20-21-16(23)8-19-17(24)10-1-4-14-15(6-10)26-9-25-14/h1-7,22H,8-9H2,(H,19,24)(H,21,23)/b20-7+
InChIKeySKNNPYXYHURHDT-IFRROFPPSA-N
MW420.22 g/mol
LogP1.76
Rot. Bonds5

About N-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 135590381) has the molecular formula C17H14BrN3O5 and a molecular weight of 420.22 g/mol. Its IUPAC name is N-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID135590381
Molecular FormulaC17H14BrN3O5
Molecular Weight420.22 g/mol
Exact Mass419.01
IUPAC NameN-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C17H14BrN3O5/c18-12-2-3-13(22)11(5-12)7-20-21-16(23)8-19-17(24)10-1-4-14-15(6-10)26-9-25-14/h1-7,22H,8-9H2,(H,19,24)(H,21,23)/b20-7+
InChIKeySKNNPYXYHURHDT-IFRROFPPSA-N
XLogP1.76
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.22
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(5-Bromo-2-hydroxybenzylidene)-3,4-dimethoxybenzohydrazide
CID 135558504
N-(2-(2-(1,3-Benzodioxol-5-ylmethylene)hydrazino)-2-oxoethyl)-3-bromobenzamide
CID 6870705
N-{[(1,3-benzodioxol-5-ylcarbonyl)amino]acetyl}-3-phenyl-2-propenehydrazonoyl bromide
CID 6871440
N'-(5-bromo-2-hydroxy-3-methylbenzylidene)-1,3-benzodioxole-5-carbohydrazide
CID 135426212
N-({N'-[(E)-(3-Bromophenyl)methylidene]hydrazinecarbonyl}methyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9624312
N-({N'-[(E)-(2H-1,3-benzodioxol-5-yl)methylidene]hydrazinecarbonyl}methyl)-3-methoxybenzamide
CID 9681510
N-(2-(2-(3-Bromobenzylidene)hydrazino)-2-oxoethyl)-3,4-dimethoxybenzamide
CID 6868765
N-(2-(2-(4-HO-3-Methoxybenzylidene)hydrazino)-2-oxoethyl)-3,4-dimethoxybenzamide
CID 135716039
2,4-Dibromo-6-[(E)-({2-[(3,4-dimethoxyphenyl)formamido]acetamido}imino)methyl]phenyl 3-methoxybenzoate
CID 46501296
N-(2-(2-(2-HO-3-Methoxybenzylidene)hydrazino)-2-oxoethyl)-3,4-dimethoxybenzamide
CID 1675729
4-(2-(((3,4-Dimethoxybenzoyl)amino)acetyl)carbohydrazonoyl)phenyl 3-BR-benzoate
CID 9598871
2-Meo-4-(2-(((4-methoxybenzoyl)amino)AC)carbohydrazonoyl)phenyl 3-bromobenzoate
CID 9626571

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 135590381) is N-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is O=C(CNC(=O)c1ccc2c(c1)OCO2)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of N-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SKNNPYXYHURHDT-IFRROFPPSA-N. The full InChI is InChI=1S/C17H14BrN3O5/c18-12-2-3-13(22)11(5-12)7-20-21-16(23)8-19-17(24)10-1-4-14-15(6-10)26-9-25-14/h1-7,22H,8-9H2,(H,19,24)(H,21,23)/b20-7+.
What are the key properties of N-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 420.22 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135590381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).