3-bromo-N-[2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C16H12Br3N3O3 — CID 135439775

IUPAC3-bromo-N-[2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C16H12Br3N3O3/c17-11-3-1-2-9(4-11)16(25)20-8-14(23)22-21-7-10-5-12(18)6-13(19)15(10)24/h1-7,24H,8H2,(H,20,25)(H,22,23)/b21-7+
InChIKeyXAMJYUMTODNNNF-QPSGOUHRSA-N
MW534.00 g/mol
LogP3.56
Rot. Bonds5

About 3-bromo-N-[2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

3-bromo-N-[2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 135439775) has the molecular formula C16H12Br3N3O3 and a molecular weight of 534.00 g/mol. Its IUPAC name is 3-bromo-N-[2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID135439775
Molecular FormulaC16H12Br3N3O3
Molecular Weight534.00 g/mol
Exact Mass530.84
IUPAC Name3-bromo-N-[2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C16H12Br3N3O3/c17-11-3-1-2-9(4-11)16(25)20-8-14(23)22-21-7-10-5-12(18)6-13(19)15(10)24/h1-7,24H,8H2,(H,20,25)(H,22,23)/b21-7+
InChIKeyXAMJYUMTODNNNF-QPSGOUHRSA-N
XLogP3.56
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.00
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
CID 135579623
3-bromo-N'-(2-hydroxybenzylidene)benzohydrazide
CID 135641592
N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-phenylacetohydrazide
CID 135443041
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylidene]benzohydrazide
CID 135455465
N'-(5-bromo-2-hydroxybenzylidene)-4-methylbenzohydrazide
CID 135604313
N-{2-[2-(5-bromo-2-hydroxybenzylidene)hydrazino]-2-oxoethyl}benzamide
CID 135401388
2-bromo-N-[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135451270
4-acetamido-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135460498
2-bromo-N-{2-[(2E)-2-(5-bromo-2-hydroxybenzylidene)hydrazino]-2-oxoethyl}benzamide
CID 135472783
N-(5-{N'-[(E)-(2-Hydroxyphenyl)methylidene]hydrazinecarbonyl}pentyl)benzamide
CID 135517017
4-bromo-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135569113
3,5-dibromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 137361940

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 135439775) is 3-bromo-N-[2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of 3-bromo-N-[2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is XAMJYUMTODNNNF-QPSGOUHRSA-N. The full InChI is InChI=1S/C16H12Br3N3O3/c17-11-3-1-2-9(4-11)16(25)20-8-14(23)22-21-7-10-5-12(18)6-13(19)15(10)24/h1-7,24H,8H2,(H,20,25)(H,22,23)/b21-7+.
What are the key properties of 3-bromo-N-[2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
3-bromo-N-[2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 534.00 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 135439775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).