2-[2,6-dimethyl-1-(2-propan-2-yloxyethyl)-4-pyridinylidene]propanedinitrile

C15H19N3O — CID 59702687

IUPAC2-[2,6-dimethyl-1-(2-propan-2-yloxyethyl)-4-pyridinylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1CCOC(C)C
InChIInChI=1S/C15H19N3O/c1-11(2)19-6-5-18-12(3)7-14(8-13(18)4)15(9-16)10-17/h7-8,11H,5-6H2,1-4H3
InChIKeyLQPGVRWXKHPMOT-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.88
Rot. Bonds4

About 2-[2,6-dimethyl-1-(2-propan-2-yloxyethyl)-4-pyridinylidene]propanedinitrile

2-[2,6-dimethyl-1-(2-propan-2-yloxyethyl)-4-pyridinylidene]propanedinitrile (PubChem CID 59702687) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-[2,6-dimethyl-1-(2-propan-2-yloxyethyl)-4-pyridinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,6-dimethyl-1-(2-propan-2-yloxyethyl)-4-pyridinylidene]propanedinitrile
PubChem CID59702687
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-[2,6-dimethyl-1-(2-propan-2-yloxyethyl)-4-pyridinylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1CCOC(C)C
InChIInChI=1S/C15H19N3O/c1-11(2)19-6-5-18-12(3)7-14(8-13(18)4)15(9-16)10-17/h7-8,11H,5-6H2,1-4H3
InChIKeyLQPGVRWXKHPMOT-UHFFFAOYSA-N
XLogP2.88
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-1-(2-propan-2-yloxyethyl)-4-pyridinylidene]propanedinitrile?
The IUPAC name of 2-[2,6-dimethyl-1-(2-propan-2-yloxyethyl)-4-pyridinylidene]propanedinitrile (CID 59702687) is 2-[2,6-dimethyl-1-(2-propan-2-yloxyethyl)-4-pyridinylidene]propanedinitrile.
What is the SMILES notation for 2-[2,6-dimethyl-1-(2-propan-2-yloxyethyl)-4-pyridinylidene]propanedinitrile?
The canonical SMILES for 2-[2,6-dimethyl-1-(2-propan-2-yloxyethyl)-4-pyridinylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(C)N1CCOC(C)C.
What is the InChIKey of 2-[2,6-dimethyl-1-(2-propan-2-yloxyethyl)-4-pyridinylidene]propanedinitrile?
The InChIKey is LQPGVRWXKHPMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-11(2)19-6-5-18-12(3)7-14(8-13(18)4)15(9-16)10-17/h7-8,11H,5-6H2,1-4H3.
What are the key properties of 2-[2,6-dimethyl-1-(2-propan-2-yloxyethyl)-4-pyridinylidene]propanedinitrile?
2-[2,6-dimethyl-1-(2-propan-2-yloxyethyl)-4-pyridinylidene]propanedinitrile has a molecular weight of 257.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-1-(2-propan-2-yloxyethyl)-4-pyridinylidene]propanedinitrile is sourced from PubChem (CID 59702687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).