2-[2-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine

C13H16N6 — CID 88968721

IUPAC2-[2-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1CCN=C(N)N
InChIInChI=1S/C13H16N6/c1-9-5-11(12(7-14)8-15)6-10(2)19(9)4-3-18-13(16)17/h5-6H,3-4H2,1-2H3,(H4,16,17,18)
InChIKeyNKDZKLWRHSETLY-UHFFFAOYSA-N
MW256.31 g/mol
LogP0.73
Rot. Bonds3

About 2-[2-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine

2-[2-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine (PubChem CID 88968721) has the molecular formula C13H16N6 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-[2-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine
PubChem CID88968721
Molecular FormulaC13H16N6
Molecular Weight256.31 g/mol
Exact Mass256.14
IUPAC Name2-[2-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1CCN=C(N)N
InChIInChI=1S/C13H16N6/c1-9-5-11(12(7-14)8-15)6-10(2)19(9)4-3-18-13(16)17/h5-6H,3-4H2,1-2H3,(H4,16,17,18)
InChIKeyNKDZKLWRHSETLY-UHFFFAOYSA-N
XLogP0.73
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine?
The IUPAC name of 2-[2-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine (CID 88968721) is 2-[2-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine?
The canonical SMILES for 2-[2-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine is CC1=CC(=C(C#N)C#N)C=C(C)N1CCN=C(N)N.
What is the InChIKey of 2-[2-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine?
The InChIKey is NKDZKLWRHSETLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6/c1-9-5-11(12(7-14)8-15)6-10(2)19(9)4-3-18-13(16)17/h5-6H,3-4H2,1-2H3,(H4,16,17,18).
What are the key properties of 2-[2-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine?
2-[2-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine has a molecular weight of 256.31 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine is sourced from PubChem (CID 88968721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).