2-(1-ethyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile

C12H13N3 — CID 88913628

IUPAC2-(1-ethyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
SMILESCCN1C(C)=CC(=C(C#N)C#N)C=C1C
InChIInChI=1S/C12H13N3/c1-4-15-9(2)5-11(6-10(15)3)12(7-13)8-14/h5-6H,4H2,1-3H3
InChIKeyDPUZSCDNLYKXIB-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.47
Rot. Bonds1

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

2-(1-ethyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile (PubChem CID 88913628) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 2-(1-ethyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-ethyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
PubChem CID88913628
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name2-(1-ethyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
SMILESCCN1C(C)=CC(=C(C#N)C#N)C=C1C
InChIInChI=1S/C12H13N3/c1-4-15-9(2)5-11(6-10(15)3)12(7-13)8-14/h5-6H,4H2,1-3H3
InChIKeyDPUZSCDNLYKXIB-UHFFFAOYSA-N
XLogP2.47
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.47
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-(1-ethyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
The IUPAC name of 2-(1-ethyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile (CID 88913628) is 2-(1-ethyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile.
What is the SMILES notation for 2-(1-ethyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
The canonical SMILES for 2-(1-ethyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile is CCN1C(C)=CC(=C(C#N)C#N)C=C1C.
What is the InChIKey of 2-(1-ethyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
The InChIKey is DPUZSCDNLYKXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-4-15-9(2)5-11(6-10(15)3)12(7-13)8-14/h5-6H,4H2,1-3H3.
What are the key properties of 2-(1-ethyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
2-(1-ethyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile has a molecular weight of 199.26 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile is sourced from PubChem (CID 88913628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).