N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxane-4-carboxamide

C13H14Br2N2O3 — CID 137362102

IUPACN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxane-4-carboxamide
SMILESO=C(N/N=C/c1cc(Br)cc(Br)c1O)C1CCOCC1
InChIInChI=1S/C13H14Br2N2O3/c14-10-5-9(12(18)11(15)6-10)7-16-17-13(19)8-1-3-20-4-2-8/h5-8,18H,1-4H2,(H,17,19)/b16-7+
InChIKeySUEOJIFQOGVNNW-FRKPEAEDSA-N
MW406.07 g/mol
LogP2.79
Rot. Bonds3

About N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxane-4-carboxamide

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxane-4-carboxamide (PubChem CID 137362102) has the molecular formula C13H14Br2N2O3 and a molecular weight of 406.07 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxane-4-carboxamide
PubChem CID137362102
Molecular FormulaC13H14Br2N2O3
Molecular Weight406.07 g/mol
Exact Mass403.94
IUPAC NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxane-4-carboxamide
SMILESO=C(N/N=C/c1cc(Br)cc(Br)c1O)C1CCOCC1
InChIInChI=1S/C13H14Br2N2O3/c14-10-5-9(12(18)11(15)6-10)7-16-17-13(19)8-1-3-20-4-2-8/h5-8,18H,1-4H2,(H,17,19)/b16-7+
InChIKeySUEOJIFQOGVNNW-FRKPEAEDSA-N
XLogP2.79
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.07
LogP ≤ 52.79
H-Bond Donors ≤ 52
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

N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]cyclopropanecarboxamide
CID 2350489
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 1275476
N,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide
CID 136802008
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 1362925
N-(4-bromophenyl)-N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxamide
CID 135554311
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-iodobenzamide
CID 2247557
N-[(2,3-dihydroxyphenyl)methylideneamino]cyclopropanecarboxamide
CID 2693831
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 137127270
N-[(Z)-(2-bromophenyl)methylideneamino]cyclohexanecarboxamide
CID 6079987
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide
CID 135425020
2-bromo-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-iodobenzamide
CID 137035120
1-N,4-N-bis[(Z)-(2-hydroxyphenyl)methylideneamino]cyclohexane-1,4-dicarboxamide
CID 135977022

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxane-4-carboxamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxane-4-carboxamide (CID 137362102) is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxane-4-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxane-4-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxane-4-carboxamide is O=C(N/N=C/c1cc(Br)cc(Br)c1O)C1CCOCC1.
What is the InChIKey of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxane-4-carboxamide?
The InChIKey is SUEOJIFQOGVNNW-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H14Br2N2O3/c14-10-5-9(12(18)11(15)6-10)7-16-17-13(19)8-1-3-20-4-2-8/h5-8,18H,1-4H2,(H,17,19)/b16-7+.
What are the key properties of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxane-4-carboxamide?
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxane-4-carboxamide has a molecular weight of 406.07 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxane-4-carboxamide is sourced from PubChem (CID 137362102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).