2-[1-[(4-chlorophenyl)methyl]-2,6-dimethyl-4-pyridinylidene]propanedinitrile

C17H14ClN3 — CID 2333358

IUPAC2-[1-[(4-chlorophenyl)methyl]-2,6-dimethyl-4-pyridinylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3/c1-12-7-15(16(9-19)10-20)8-13(2)21(12)11-14-3-5-17(18)6-4-14/h3-8H,11H2,1-2H3
InChIKeyGAKFREWDKALOBY-UHFFFAOYSA-N
MW295.77 g/mol
LogP4.31
Rot. Bonds2

About 2-[1-[(4-chlorophenyl)methyl]-2,6-dimethyl-4-pyridinylidene]propanedinitrile

2-[1-[(4-chlorophenyl)methyl]-2,6-dimethyl-4-pyridinylidene]propanedinitrile (PubChem CID 2333358) has the molecular formula C17H14ClN3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-2,6-dimethyl-4-pyridinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-2,6-dimethyl-4-pyridinylidene]propanedinitrile
PubChem CID2333358
Molecular FormulaC17H14ClN3
Molecular Weight295.77 g/mol
Exact Mass295.09
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-2,6-dimethyl-4-pyridinylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3/c1-12-7-15(16(9-19)10-20)8-13(2)21(12)11-14-3-5-17(18)6-4-14/h3-8H,11H2,1-2H3
InChIKeyGAKFREWDKALOBY-UHFFFAOYSA-N
XLogP4.31
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 54.31
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-[(4-chlorophenyl)methyl]-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-2,6-dimethyl-4-pyridinylidene]propanedinitrile (CID 2333358) is 2-[1-[(4-chlorophenyl)methyl]-2,6-dimethyl-4-pyridinylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-2,6-dimethyl-4-pyridinylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(C)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
The InChIKey is GAKFREWDKALOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3/c1-12-7-15(16(9-19)10-20)8-13(2)21(12)11-14-3-5-17(18)6-4-14/h3-8H,11H2,1-2H3.
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
2-[1-[(4-chlorophenyl)methyl]-2,6-dimethyl-4-pyridinylidene]propanedinitrile has a molecular weight of 295.77 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-2,6-dimethyl-4-pyridinylidene]propanedinitrile is sourced from PubChem (CID 2333358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).