2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)propanedinitrile

C13H15N3 — CID 2307848

IUPAC2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1C(C)C
InChIInChI=1S/C13H15N3/c1-9(2)16-10(3)5-12(6-11(16)4)13(7-14)8-15/h5-6,9H,1-4H3
InChIKeyVNBJJYRRAGEMET-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.86
Rot. Bonds1

About 2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)propanedinitrile

2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)propanedinitrile (PubChem CID 2307848) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)propanedinitrile
PubChem CID2307848
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1C(C)C
InChIInChI=1S/C13H15N3/c1-9(2)16-10(3)5-12(6-11(16)4)13(7-14)8-15/h5-6,9H,1-4H3
InChIKeyVNBJJYRRAGEMET-UHFFFAOYSA-N
XLogP2.86
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-propan-2-yl-4-pyridinylidene)propanedinitrile?
The IUPAC name of 2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)propanedinitrile (CID 2307848) is 2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)propanedinitrile.
What is the SMILES notation for 2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)propanedinitrile?
The canonical SMILES for 2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(C)N1C(C)C.
What is the InChIKey of 2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)propanedinitrile?
The InChIKey is VNBJJYRRAGEMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-9(2)16-10(3)5-12(6-11(16)4)13(7-14)8-15/h5-6,9H,1-4H3.
What are the key properties of 2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)propanedinitrile?
2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)propanedinitrile has a molecular weight of 213.28 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)propanedinitrile is sourced from PubChem (CID 2307848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).