2-[3-(1-cyanoethyl)-5-methylphenyl]propanenitrile

C13H14N2 — CID 89362177

IUPAC2-[3-(1-cyanoethyl)-5-methylphenyl]propanenitrile
SMILESCc1cc(C(C)C#N)cc(C(C)C#N)c1
InChIInChI=1S/C13H14N2/c1-9-4-12(10(2)7-14)6-13(5-9)11(3)8-15/h4-6,10-11H,1-3H3
InChIKeyVLTFGGOIQPWPSM-UHFFFAOYSA-N
MW198.27 g/mol
LogP3.25
Rot. Bonds2

About 2-[3-(1-cyanoethyl)-5-methylphenyl]propanenitrile

2-[3-(1-cyanoethyl)-5-methylphenyl]propanenitrile (PubChem CID 89362177) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-[3-(1-cyanoethyl)-5-methylphenyl]propanenitrile.

Molecular Properties

Compound Name2-[3-(1-cyanoethyl)-5-methylphenyl]propanenitrile
PubChem CID89362177
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name2-[3-(1-cyanoethyl)-5-methylphenyl]propanenitrile
SMILESCc1cc(C(C)C#N)cc(C(C)C#N)c1
InChIInChI=1S/C13H14N2/c1-9-4-12(10(2)7-14)6-13(5-9)11(3)8-15/h4-6,10-11H,1-3H3
InChIKeyVLTFGGOIQPWPSM-UHFFFAOYSA-N
XLogP3.25
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-cyanoethyl)-5-methylphenyl]propanenitrile?
The IUPAC name of 2-[3-(1-cyanoethyl)-5-methylphenyl]propanenitrile (CID 89362177) is 2-[3-(1-cyanoethyl)-5-methylphenyl]propanenitrile.
What is the SMILES notation for 2-[3-(1-cyanoethyl)-5-methylphenyl]propanenitrile?
The canonical SMILES for 2-[3-(1-cyanoethyl)-5-methylphenyl]propanenitrile is Cc1cc(C(C)C#N)cc(C(C)C#N)c1.
What is the InChIKey of 2-[3-(1-cyanoethyl)-5-methylphenyl]propanenitrile?
The InChIKey is VLTFGGOIQPWPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-9-4-12(10(2)7-14)6-13(5-9)11(3)8-15/h4-6,10-11H,1-3H3.
What are the key properties of 2-[3-(1-cyanoethyl)-5-methylphenyl]propanenitrile?
2-[3-(1-cyanoethyl)-5-methylphenyl]propanenitrile has a molecular weight of 198.27 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-cyanoethyl)-5-methylphenyl]propanenitrile is sourced from PubChem (CID 89362177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).