2-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]phenyl]-2-methylpropanenitrile

C19H23N3O — CID 154739922

IUPAC2-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C)c1ccc(=O)n(Cc2ccccc2C(C)(C)C#N)n1
InChIInChI=1S/C19H23N3O/c1-18(2,3)16-10-11-17(23)22(21-16)12-14-8-6-7-9-15(14)19(4,5)13-20/h6-11H,12H2,1-5H3
InChIKeyGVPFXGAEQYVCOO-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.39
Rot. Bonds3

About 2-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]phenyl]-2-methylpropanenitrile

2-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]phenyl]-2-methylpropanenitrile (PubChem CID 154739922) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]phenyl]-2-methylpropanenitrile
PubChem CID154739922
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name2-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C)c1ccc(=O)n(Cc2ccccc2C(C)(C)C#N)n1
InChIInChI=1S/C19H23N3O/c1-18(2,3)16-10-11-17(23)22(21-16)12-14-8-6-7-9-15(14)19(4,5)13-20/h6-11H,12H2,1-5H3
InChIKeyGVPFXGAEQYVCOO-UHFFFAOYSA-N
XLogP3.39
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]phenyl]-2-methylpropanenitrile (CID 154739922) is 2-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]phenyl]-2-methylpropanenitrile is CC(C)(C)c1ccc(=O)n(Cc2ccccc2C(C)(C)C#N)n1.
What is the InChIKey of 2-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]phenyl]-2-methylpropanenitrile?
The InChIKey is GVPFXGAEQYVCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c1-18(2,3)16-10-11-17(23)22(21-16)12-14-8-6-7-9-15(14)19(4,5)13-20/h6-11H,12H2,1-5H3.
What are the key properties of 2-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]phenyl]-2-methylpropanenitrile?
2-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]phenyl]-2-methylpropanenitrile has a molecular weight of 309.41 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 154739922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).