3-(6-oxo-3-phenylpyridazin-1-yl)propanenitrile

C13H11N3O — CID 4147009

IUPAC3-(6-oxo-3-phenylpyridazin-1-yl)propanenitrile
SMILESN#CCCn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C13H11N3O/c14-9-4-10-16-13(17)8-7-12(15-16)11-5-2-1-3-6-11/h1-3,5-8H,4,10H2
InChIKeyZMIMAOBHHUTJPR-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.82
Rot. Bonds3

About 3-(6-oxo-3-phenylpyridazin-1-yl)propanenitrile

3-(6-oxo-3-phenylpyridazin-1-yl)propanenitrile (PubChem CID 4147009) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-(6-oxo-3-phenylpyridazin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-oxo-3-phenylpyridazin-1-yl)propanenitrile
PubChem CID4147009
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name3-(6-oxo-3-phenylpyridazin-1-yl)propanenitrile
SMILESN#CCCn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C13H11N3O/c14-9-4-10-16-13(17)8-7-12(15-16)11-5-2-1-3-6-11/h1-3,5-8H,4,10H2
InChIKeyZMIMAOBHHUTJPR-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-oxo-3-phenylpyridazin-1-yl)propanenitrile?
The IUPAC name of 3-(6-oxo-3-phenylpyridazin-1-yl)propanenitrile (CID 4147009) is 3-(6-oxo-3-phenylpyridazin-1-yl)propanenitrile.
What is the SMILES notation for 3-(6-oxo-3-phenylpyridazin-1-yl)propanenitrile?
The canonical SMILES for 3-(6-oxo-3-phenylpyridazin-1-yl)propanenitrile is N#CCCn1nc(-c2ccccc2)ccc1=O.
What is the InChIKey of 3-(6-oxo-3-phenylpyridazin-1-yl)propanenitrile?
The InChIKey is ZMIMAOBHHUTJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c14-9-4-10-16-13(17)8-7-12(15-16)11-5-2-1-3-6-11/h1-3,5-8H,4,10H2.
What are the key properties of 3-(6-oxo-3-phenylpyridazin-1-yl)propanenitrile?
3-(6-oxo-3-phenylpyridazin-1-yl)propanenitrile has a molecular weight of 225.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxo-3-phenylpyridazin-1-yl)propanenitrile is sourced from PubChem (CID 4147009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).