N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide

C14H11N3O — CID 123501344

IUPACN'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide
SMILESNC(=NO)c1ccc(C#Cc2ccccn2)cc1
InChIInChI=1S/C14H11N3O/c15-14(17-18)12-7-4-11(5-8-12)6-9-13-3-1-2-10-16-13/h1-5,7-8,10,18H,(H2,15,17)
InChIKeyYYEXWPYYDJOVMO-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.58
Rot. Bonds1

About N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide

N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide (PubChem CID 123501344) has the molecular formula C14H11N3O and a molecular weight of 237.26 g/mol. Its IUPAC name is N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide
PubChem CID123501344
Molecular FormulaC14H11N3O
Molecular Weight237.26 g/mol
Exact Mass237.09
IUPAC NameN'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide
SMILESNC(=NO)c1ccc(C#Cc2ccccn2)cc1
InChIInChI=1S/C14H11N3O/c15-14(17-18)12-7-4-11(5-8-12)6-9-13-3-1-2-10-16-13/h1-5,7-8,10,18H,(H2,15,17)
InChIKeyYYEXWPYYDJOVMO-UHFFFAOYSA-N
XLogP1.58
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[2-(4-iodophenyl)ethynyl]pyridine
CID 125483767
4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 118687647
N'-hydroxy-4-(pyridin-2-ylmethoxy)benzenecarboximidamide
CID 24698261
4-[2-(2-aminoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 138724514
N'-hydroxybenzenecarboximidamide
CID 142861747
N'-hydroxybenzenecarboximidamide;pentahydrate
CID 174367022
N'-hydroxy-5-(2-pyridin-4-ylethynyl)pyridine-2-carboximidamide
CID 137095860
1,1-diphenyl-3-pyridin-2-ylprop-2-yn-1-ol
CID 102477720
2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole
CID 172963002
N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid
CID 172988356
N'-hydroxy-2-pyridin-2-ylsulfanylbenzenecarboximidamide
CID 43200069
N'-hydroxy-4-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]benzenecarboximidamide
CID 135407879

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide (CID 123501344) is N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide is NC(=NO)c1ccc(C#Cc2ccccn2)cc1.
What is the InChIKey of N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide?
The InChIKey is YYEXWPYYDJOVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O/c15-14(17-18)12-7-4-11(5-8-12)6-9-13-3-1-2-10-16-13/h1-5,7-8,10,18H,(H2,15,17).
What are the key properties of N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide?
N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide has a molecular weight of 237.26 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide is sourced from PubChem (CID 123501344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).