3-[2-(2-cyanoethyl)-2-ethyl-1-methylcyclobutyl]propanenitrile

C13H20N2 — CID 70894274

IUPAC3-[2-(2-cyanoethyl)-2-ethyl-1-methylcyclobutyl]propanenitrile
SMILESCCC1(CCC#N)CCC1(C)CCC#N
InChIInChI=1S/C13H20N2/c1-3-13(7-5-11-15)9-8-12(13,2)6-4-10-14/h3-9H2,1-2H3
InChIKeyTYZZHCYEIAXVBD-UHFFFAOYSA-N
MW204.32 g/mol
LogP3.79
Rot. Bonds5

About 3-[2-(2-cyanoethyl)-2-ethyl-1-methylcyclobutyl]propanenitrile

3-[2-(2-cyanoethyl)-2-ethyl-1-methylcyclobutyl]propanenitrile (PubChem CID 70894274) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 3-[2-(2-cyanoethyl)-2-ethyl-1-methylcyclobutyl]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-cyanoethyl)-2-ethyl-1-methylcyclobutyl]propanenitrile
PubChem CID70894274
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name3-[2-(2-cyanoethyl)-2-ethyl-1-methylcyclobutyl]propanenitrile
SMILESCCC1(CCC#N)CCC1(C)CCC#N
InChIInChI=1S/C13H20N2/c1-3-13(7-5-11-15)9-8-12(13,2)6-4-10-14/h3-9H2,1-2H3
InChIKeyTYZZHCYEIAXVBD-UHFFFAOYSA-N
XLogP3.79
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanoethyl)-2-ethyl-1-methylcyclobutyl]propanenitrile?
The IUPAC name of 3-[2-(2-cyanoethyl)-2-ethyl-1-methylcyclobutyl]propanenitrile (CID 70894274) is 3-[2-(2-cyanoethyl)-2-ethyl-1-methylcyclobutyl]propanenitrile.
What is the SMILES notation for 3-[2-(2-cyanoethyl)-2-ethyl-1-methylcyclobutyl]propanenitrile?
The canonical SMILES for 3-[2-(2-cyanoethyl)-2-ethyl-1-methylcyclobutyl]propanenitrile is CCC1(CCC#N)CCC1(C)CCC#N.
What is the InChIKey of 3-[2-(2-cyanoethyl)-2-ethyl-1-methylcyclobutyl]propanenitrile?
The InChIKey is TYZZHCYEIAXVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-3-13(7-5-11-15)9-8-12(13,2)6-4-10-14/h3-9H2,1-2H3.
What are the key properties of 3-[2-(2-cyanoethyl)-2-ethyl-1-methylcyclobutyl]propanenitrile?
3-[2-(2-cyanoethyl)-2-ethyl-1-methylcyclobutyl]propanenitrile has a molecular weight of 204.32 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanoethyl)-2-ethyl-1-methylcyclobutyl]propanenitrile is sourced from PubChem (CID 70894274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).