N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide

C14H12Br2N3O2+ — CID 136904650

IUPACN-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESO=C(C[n+]1ccccc1)N/N=C\c1cc(Br)cc(Br)c1O
InChIInChI=1S/C14H11Br2N3O2/c15-11-6-10(14(21)12(16)7-11)8-17-18-13(20)9-19-4-2-1-3-5-19/h1-8H,9H2,(H-,17,18,20,21)/p+1
InChIKeyCNJVDFJNNWYBDK-UHFFFAOYSA-O
MW414.08 g/mol
LogP2.36
Rot. Bonds4

About N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide

N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide (PubChem CID 136904650) has the molecular formula C14H12Br2N3O2+ and a molecular weight of 414.08 g/mol. Its IUPAC name is N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
PubChem CID136904650
Molecular FormulaC14H12Br2N3O2+
Molecular Weight414.08 g/mol
Exact Mass411.93
IUPAC NameN-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESO=C(C[n+]1ccccc1)N/N=C\c1cc(Br)cc(Br)c1O
InChIInChI=1S/C14H11Br2N3O2/c15-11-6-10(14(21)12(16)7-11)8-17-18-13(20)9-19-4-2-1-3-5-19/h1-8H,9H2,(H-,17,18,20,21)/p+1
InChIKeyCNJVDFJNNWYBDK-UHFFFAOYSA-O
XLogP2.36
TPSA65.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.08
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide
CID 136802008
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide
CID 135425020
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 136886967
2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135487283
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 135420036
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 1362925
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 1079468
N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 4506404
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(2-phenylacetyl)amino]benzamide
CID 137062419
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2,4-dioxo-1H-pyrimidin-6-yl)acetamide
CID 135683764
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 135589181
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 137127270

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The IUPAC name of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide (CID 136904650) is N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The canonical SMILES for N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide is O=C(C[n+]1ccccc1)N/N=C\c1cc(Br)cc(Br)c1O.
What is the InChIKey of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The InChIKey is CNJVDFJNNWYBDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11Br2N3O2/c15-11-6-10(14(21)12(16)7-11)8-17-18-13(20)9-19-4-2-1-3-5-19/h1-8H,9H2,(H-,17,18,20,21)/p+1.
What are the key properties of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide has a molecular weight of 414.08 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide is sourced from PubChem (CID 136904650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).