2-(3-bromophenoxy)-N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]acetamide

C15H11Br3N2O4 — CID 135715886

IUPAC2-(3-bromophenoxy)-N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]acetamide
SMILESO=C(COc1cccc(Br)c1)N/N=C/c1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C15H11Br3N2O4/c16-9-2-1-3-10(5-9)24-7-12(22)20-19-6-8-4-11(21)15(23)14(18)13(8)17/h1-6,21,23H,7H2,(H,20,22)/b19-6+
InChIKeyXSERLDYCLNFDPV-KPSZGOFPSA-N
MW522.98 g/mol
LogP3.91
Rot. Bonds5

About 2-(3-bromophenoxy)-N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]acetamide

2-(3-bromophenoxy)-N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]acetamide (PubChem CID 135715886) has the molecular formula C15H11Br3N2O4 and a molecular weight of 522.98 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]acetamide
PubChem CID135715886
Molecular FormulaC15H11Br3N2O4
Molecular Weight522.98 g/mol
Exact Mass519.83
IUPAC Name2-(3-bromophenoxy)-N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]acetamide
SMILESO=C(COc1cccc(Br)c1)N/N=C/c1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C15H11Br3N2O4/c16-9-2-1-3-10(5-9)24-7-12(22)20-19-6-8-4-11(21)15(23)14(18)13(8)17/h1-6,21,23H,7H2,(H,20,22)/b19-6+
InChIKeyXSERLDYCLNFDPV-KPSZGOFPSA-N
XLogP3.91
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.98
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

2-(3-bromophenoxy)-N-[(2,3-dihydroxyphenyl)methylideneamino]acetamide
CID 2641940
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(3-bromophenoxy)acetamide
CID 135419615
2-(3-bromophenoxy)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]acetamide
CID 7738182
2-(3-bromophenoxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 4216136
2-(3-bromophenoxy)-N-[(2-methoxyphenyl)methylideneamino]acetamide
CID 598847
2-(3-bromophenoxy)-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19190475
2-(3-bromophenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135533115
2-[4-[(E)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6909519
2-(3-bromophenoxy)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 5391030
N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
CID 135479543
N-[(3-bromophenyl)methylideneamino]-2-phenoxyacetamide
CID 4084520
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 135852675

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3-bromophenoxy)-N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]acetamide (CID 135715886) is 2-(3-bromophenoxy)-N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3-bromophenoxy)-N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3-bromophenoxy)-N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]acetamide is O=C(COc1cccc(Br)c1)N/N=C/c1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of 2-(3-bromophenoxy)-N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]acetamide?
The InChIKey is XSERLDYCLNFDPV-KPSZGOFPSA-N. The full InChI is InChI=1S/C15H11Br3N2O4/c16-9-2-1-3-10(5-9)24-7-12(22)20-19-6-8-4-11(21)15(23)14(18)13(8)17/h1-6,21,23H,7H2,(H,20,22)/b19-6+.
What are the key properties of 2-(3-bromophenoxy)-N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]acetamide?
2-(3-bromophenoxy)-N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]acetamide has a molecular weight of 522.98 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135715886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).