2-(2,6-dimethyl-1-prop-2-enyl-4-pyridinylidene)propanedinitrile

C13H13N3 — CID 86054069

IUPAC2-(2,6-dimethyl-1-prop-2-enyl-4-pyridinylidene)propanedinitrile
SMILESC=CCN1C(C)=CC(=C(C#N)C#N)C=C1C
InChIInChI=1S/C13H13N3/c1-4-5-16-10(2)6-12(7-11(16)3)13(8-14)9-15/h4,6-7H,1,5H2,2-3H3
InChIKeyHUDLTPIKHIWJNQ-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.64
Rot. Bonds2

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

2-(2,6-dimethyl-1-prop-2-enyl-4-pyridinylidene)propanedinitrile (PubChem CID 86054069) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 2-(2,6-dimethyl-1-prop-2-enyl-4-pyridinylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2,6-dimethyl-1-prop-2-enyl-4-pyridinylidene)propanedinitrile
PubChem CID86054069
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name2-(2,6-dimethyl-1-prop-2-enyl-4-pyridinylidene)propanedinitrile
SMILESC=CCN1C(C)=CC(=C(C#N)C#N)C=C1C
InChIInChI=1S/C13H13N3/c1-4-5-16-10(2)6-12(7-11(16)3)13(8-14)9-15/h4,6-7H,1,5H2,2-3H3
InChIKeyHUDLTPIKHIWJNQ-UHFFFAOYSA-N
XLogP2.64
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-1-prop-2-enyl-4-pyridinylidene)propanedinitrile?
The IUPAC name of 2-(2,6-dimethyl-1-prop-2-enyl-4-pyridinylidene)propanedinitrile (CID 86054069) is 2-(2,6-dimethyl-1-prop-2-enyl-4-pyridinylidene)propanedinitrile.
What is the SMILES notation for 2-(2,6-dimethyl-1-prop-2-enyl-4-pyridinylidene)propanedinitrile?
The canonical SMILES for 2-(2,6-dimethyl-1-prop-2-enyl-4-pyridinylidene)propanedinitrile is C=CCN1C(C)=CC(=C(C#N)C#N)C=C1C.
What is the InChIKey of 2-(2,6-dimethyl-1-prop-2-enyl-4-pyridinylidene)propanedinitrile?
The InChIKey is HUDLTPIKHIWJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-4-5-16-10(2)6-12(7-11(16)3)13(8-14)9-15/h4,6-7H,1,5H2,2-3H3.
What are the key properties of 2-(2,6-dimethyl-1-prop-2-enyl-4-pyridinylidene)propanedinitrile?
2-(2,6-dimethyl-1-prop-2-enyl-4-pyridinylidene)propanedinitrile has a molecular weight of 211.27 g/mol, XLogP of 2.64, 2 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-prop-2-enyl-4-pyridinylidene)propanedinitrile is sourced from PubChem (CID 86054069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).