(3R)-3-(6-oxopyridazin-1-yl)-3-phenylpropanenitrile

C13H11N3O — CID 52903928

IUPAC(3R)-3-(6-oxopyridazin-1-yl)-3-phenylpropanenitrile
SMILESN#CC[C@H](c1ccccc1)n1ncccc1=O
InChIInChI=1S/C13H11N3O/c14-9-8-12(11-5-2-1-3-6-11)16-13(17)7-4-10-15-16/h1-7,10,12H,8H2/t12-/m1/s1
InChIKeyMSBYVVNDOIUMBK-GFCCVEGCSA-N
MW225.25 g/mol
LogP1.75
Rot. Bonds3

About (3R)-3-(6-oxopyridazin-1-yl)-3-phenylpropanenitrile

(3R)-3-(6-oxopyridazin-1-yl)-3-phenylpropanenitrile (PubChem CID 52903928) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is (3R)-3-(6-oxopyridazin-1-yl)-3-phenylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(6-oxopyridazin-1-yl)-3-phenylpropanenitrile
PubChem CID52903928
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name(3R)-3-(6-oxopyridazin-1-yl)-3-phenylpropanenitrile
SMILESN#CC[C@H](c1ccccc1)n1ncccc1=O
InChIInChI=1S/C13H11N3O/c14-9-8-12(11-5-2-1-3-6-11)16-13(17)7-4-10-15-16/h1-7,10,12H,8H2/t12-/m1/s1
InChIKeyMSBYVVNDOIUMBK-GFCCVEGCSA-N
XLogP1.75
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-indazol-1-yl-3-phenylpropanenitrile
CID 55117824
3-phenyl-3-(4-propan-2-ylpyrazol-1-yl)propanenitrile
CID 77439867
2-(6-oxopyridazin-1-yl)acetonitrile
CID 62849601
2-(3-methylbutan-2-yl)pyridazin-3-one
CID 58125063
3-phenyl-3-pyridin-3-ylpropanenitrile
CID 12632111
3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropanenitrile
CID 55117774
3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-3-phenylpropanenitrile
CID 79091874
2-[2-(methylamino)-2-phenylethyl]pyridazin-3-one
CID 62851014
3-(2,6-dimethylmorpholin-4-yl)-3-phenylpropanenitrile
CID 62780582
3-(2,2-dimethylpyrrolidin-1-yl)-3-phenylpropanenitrile
CID 63219905
2-(1-aminoprop-2-enyl)pyridazin-3-one
CID 70131037
3-phenyl-3-pyridin-2-ylpropanenitrile
CID 10465646

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(6-oxopyridazin-1-yl)-3-phenylpropanenitrile?
The IUPAC name of (3R)-3-(6-oxopyridazin-1-yl)-3-phenylpropanenitrile (CID 52903928) is (3R)-3-(6-oxopyridazin-1-yl)-3-phenylpropanenitrile.
What is the SMILES notation for (3R)-3-(6-oxopyridazin-1-yl)-3-phenylpropanenitrile?
The canonical SMILES for (3R)-3-(6-oxopyridazin-1-yl)-3-phenylpropanenitrile is N#CC[C@H](c1ccccc1)n1ncccc1=O.
What is the InChIKey of (3R)-3-(6-oxopyridazin-1-yl)-3-phenylpropanenitrile?
The InChIKey is MSBYVVNDOIUMBK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H11N3O/c14-9-8-12(11-5-2-1-3-6-11)16-13(17)7-4-10-15-16/h1-7,10,12H,8H2/t12-/m1/s1.
What are the key properties of (3R)-3-(6-oxopyridazin-1-yl)-3-phenylpropanenitrile?
(3R)-3-(6-oxopyridazin-1-yl)-3-phenylpropanenitrile has a molecular weight of 225.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(6-oxopyridazin-1-yl)-3-phenylpropanenitrile is sourced from PubChem (CID 52903928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).