2-[1-[(4-methyl-2-pyridinyl)amino]ethylidene]propanedinitrile

C11H10N4 — CID 3598085

IUPAC2-[1-[(4-methyl-2-pyridinyl)amino]ethylidene]propanedinitrile
SMILESCC(Nc1cc(C)ccn1)=C(C#N)C#N
InChIInChI=1S/C11H10N4/c1-8-3-4-14-11(5-8)15-9(2)10(6-12)7-13/h3-5H,1-2H3,(H,14,15)
InChIKeyBYXZLIIZDWGGLK-UHFFFAOYSA-N
MW198.23 g/mol
LogP2.12
Rot. Bonds2

About 2-[1-[(4-methyl-2-pyridinyl)amino]ethylidene]propanedinitrile

2-[1-[(4-methyl-2-pyridinyl)amino]ethylidene]propanedinitrile (PubChem CID 3598085) has the molecular formula C11H10N4 and a molecular weight of 198.23 g/mol. Its IUPAC name is 2-[1-[(4-methyl-2-pyridinyl)amino]ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[(4-methyl-2-pyridinyl)amino]ethylidene]propanedinitrile
PubChem CID3598085
Molecular FormulaC11H10N4
Molecular Weight198.23 g/mol
Exact Mass198.09
IUPAC Name2-[1-[(4-methyl-2-pyridinyl)amino]ethylidene]propanedinitrile
SMILESCC(Nc1cc(C)ccn1)=C(C#N)C#N
InChIInChI=1S/C11H10N4/c1-8-3-4-14-11(5-8)15-9(2)10(6-12)7-13/h3-5H,1-2H3,(H,14,15)
InChIKeyBYXZLIIZDWGGLK-UHFFFAOYSA-N
XLogP2.12
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 52.12
H-Bond Donors ≤ 51
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-[1-[(4-methyl-2-pyridinyl)amino]ethylidene]propanedinitrile?
The IUPAC name of 2-[1-[(4-methyl-2-pyridinyl)amino]ethylidene]propanedinitrile (CID 3598085) is 2-[1-[(4-methyl-2-pyridinyl)amino]ethylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[(4-methyl-2-pyridinyl)amino]ethylidene]propanedinitrile?
The canonical SMILES for 2-[1-[(4-methyl-2-pyridinyl)amino]ethylidene]propanedinitrile is CC(Nc1cc(C)ccn1)=C(C#N)C#N.
What is the InChIKey of 2-[1-[(4-methyl-2-pyridinyl)amino]ethylidene]propanedinitrile?
The InChIKey is BYXZLIIZDWGGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4/c1-8-3-4-14-11(5-8)15-9(2)10(6-12)7-13/h3-5H,1-2H3,(H,14,15).
What are the key properties of 2-[1-[(4-methyl-2-pyridinyl)amino]ethylidene]propanedinitrile?
2-[1-[(4-methyl-2-pyridinyl)amino]ethylidene]propanedinitrile has a molecular weight of 198.23 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methyl-2-pyridinyl)amino]ethylidene]propanedinitrile is sourced from PubChem (CID 3598085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).