3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide

C13H12Br2N4O — CID 136716818

IUPAC3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
SMILESN/C(=N/O)c1ncccc1CNc1c(Br)cccc1Br
InChIInChI=1S/C13H12Br2N4O/c14-9-4-1-5-10(15)12(9)18-7-8-3-2-6-17-11(8)13(16)19-20/h1-6,18,20H,7H2,(H2,16,19)
InChIKeyAYQAOQDZLYUVHP-UHFFFAOYSA-N
MW400.07 g/mol
LogP3.31
Rot. Bonds4

About 3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide

3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide (PubChem CID 136716818) has the molecular formula C13H12Br2N4O and a molecular weight of 400.07 g/mol. Its IUPAC name is 3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide.

Molecular Properties

Compound Name3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
PubChem CID136716818
Molecular FormulaC13H12Br2N4O
Molecular Weight400.07 g/mol
Exact Mass397.94
IUPAC Name3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
SMILESN/C(=N/O)c1ncccc1CNc1c(Br)cccc1Br
InChIInChI=1S/C13H12Br2N4O/c14-9-4-1-5-10(15)12(9)18-7-8-3-2-6-17-11(8)13(16)19-20/h1-6,18,20H,7H2,(H2,16,19)
InChIKeyAYQAOQDZLYUVHP-UHFFFAOYSA-N
XLogP3.31
TPSA83.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.07
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136852790
3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136954347
3-[(cyclohexylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 137274717
3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136687950
3-[(cyclobutylmethylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 137273186
2-[(2-bromo-6-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107600744
N'-hydroxy-3-[[(3-methylcyclobutyl)amino]methyl]pyridine-2-carboximidamide
CID 137000485
N'-hydroxy-3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]pyridine-2-carboximidamide
CID 136690664
3-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136864271
N'-hydroxy-3-[[(3-methylcyclopentyl)amino]methyl]pyridine-2-carboximidamide
CID 137015363
3-[[(1-ethylcyclobutyl)methylamino]methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136857168
N'-hydroxy-3-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]pyridine-2-carboximidamide
CID 136746816

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide?
The IUPAC name of 3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide (CID 136716818) is 3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide.
What is the SMILES notation for 3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide?
The canonical SMILES for 3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide is N/C(=N/O)c1ncccc1CNc1c(Br)cccc1Br.
What is the InChIKey of 3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide?
The InChIKey is AYQAOQDZLYUVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N4O/c14-9-4-1-5-10(15)12(9)18-7-8-3-2-6-17-11(8)13(16)19-20/h1-6,18,20H,7H2,(H2,16,19).
What are the key properties of 3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide?
3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide has a molecular weight of 400.07 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide is sourced from PubChem (CID 136716818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).