2-[cyano(pyridin-2-yl)methyl]-N-hydroxypyridin-3-amine oxide

C12H10N4O2 — CID 21143900

IUPAC2-[cyano(pyridin-2-yl)methyl]-N-hydroxypyridin-3-amine oxide
SMILESN#CC(c1ccccn1)c1ncccc1[NH+]([O-])O
InChIInChI=1S/C12H10N4O2/c13-8-9(10-4-1-2-6-14-10)12-11(16(17)18)5-3-7-15-12/h1-7,9,16-17H
InChIKeyOCTBQKVQKQPQDV-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.54
Rot. Bonds3

About 2-[cyano(pyridin-2-yl)methyl]-N-hydroxypyridin-3-amine oxide

2-[cyano(pyridin-2-yl)methyl]-N-hydroxypyridin-3-amine oxide (PubChem CID 21143900) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-[cyano(pyridin-2-yl)methyl]-N-hydroxypyridin-3-amine oxide.

Molecular Properties

Compound Name2-[cyano(pyridin-2-yl)methyl]-N-hydroxypyridin-3-amine oxide
PubChem CID21143900
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name2-[cyano(pyridin-2-yl)methyl]-N-hydroxypyridin-3-amine oxide
SMILESN#CC(c1ccccn1)c1ncccc1[NH+]([O-])O
InChIInChI=1S/C12H10N4O2/c13-8-9(10-4-1-2-6-14-10)12-11(16(17)18)5-3-7-15-12/h1-7,9,16-17H
InChIKeyOCTBQKVQKQPQDV-UHFFFAOYSA-N
XLogP0.54
TPSA97.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(R)-cyano(pyridin-2-yl)methyl]-N-hydroxypyridin-3-amine oxide
CID 163153176
(2R)-2-[3-[hydroxy(oxido)amino]-2-pyridinyl]-2-pyridin-2-ylacetonitrile
CID 163153177
2,2-dipyridin-2-ylacetonitrile
CID 14006057
2-[8-[cyano(pyridin-2-yl)methyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-pyridin-2-ylacetonitrile
CID 14170742
2-(2-methoxyphenyl)-2-pyridin-2-ylacetonitrile
CID 10704351
2-(3-aminophenyl)-2-pyridin-2-ylacetonitrile
CID 10536387
2-pyridin-2-ylbutanenitrile
CID 12520509
2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile
CID 11346899
2-[2-(cycloheptylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile
CID 11312842
2-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridin-2-ylacetonitrile
CID 4188937
2-[hydroxy(pyridin-2-yl)methyl]prop-2-enenitrile
CID 11446496
2-(dipyridin-2-ylmethyl)pyridine
CID 10332212

Frequently Asked Questions

What is the IUPAC name of 2-[cyano(pyridin-2-yl)methyl]-N-hydroxypyridin-3-amine oxide?
The IUPAC name of 2-[cyano(pyridin-2-yl)methyl]-N-hydroxypyridin-3-amine oxide (CID 21143900) is 2-[cyano(pyridin-2-yl)methyl]-N-hydroxypyridin-3-amine oxide.
What is the SMILES notation for 2-[cyano(pyridin-2-yl)methyl]-N-hydroxypyridin-3-amine oxide?
The canonical SMILES for 2-[cyano(pyridin-2-yl)methyl]-N-hydroxypyridin-3-amine oxide is N#CC(c1ccccn1)c1ncccc1[NH+]([O-])O.
What is the InChIKey of 2-[cyano(pyridin-2-yl)methyl]-N-hydroxypyridin-3-amine oxide?
The InChIKey is OCTBQKVQKQPQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c13-8-9(10-4-1-2-6-14-10)12-11(16(17)18)5-3-7-15-12/h1-7,9,16-17H.
What are the key properties of 2-[cyano(pyridin-2-yl)methyl]-N-hydroxypyridin-3-amine oxide?
2-[cyano(pyridin-2-yl)methyl]-N-hydroxypyridin-3-amine oxide has a molecular weight of 242.24 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano(pyridin-2-yl)methyl]-N-hydroxypyridin-3-amine oxide is sourced from PubChem (CID 21143900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).