2-ethyl-3,3-dimethylbutanenitrile

C8H15N — CID 86204496

IUPAC2-ethyl-3,3-dimethylbutanenitrile
SMILESCCC(C#N)C(C)(C)C
InChIInChI=1S/C8H15N/c1-5-7(6-9)8(2,3)4/h7H,5H2,1-4H3
InChIKeyJOGDRDCHZJALPJ-UHFFFAOYSA-N
MW125.21 g/mol
LogP2.58
Rot. Bonds1

About 2-ethyl-3,3-dimethylbutanenitrile

2-ethyl-3,3-dimethylbutanenitrile (PubChem CID 86204496) has the molecular formula C8H15N and a molecular weight of 125.21 g/mol. Its IUPAC name is 2-ethyl-3,3-dimethylbutanenitrile.

Molecular Properties

Compound Name2-ethyl-3,3-dimethylbutanenitrile
PubChem CID86204496
Molecular FormulaC8H15N
Molecular Weight125.21 g/mol
Exact Mass125.12
IUPAC Name2-ethyl-3,3-dimethylbutanenitrile
SMILESCCC(C#N)C(C)(C)C
InChIInChI=1S/C8H15N/c1-5-7(6-9)8(2,3)4/h7H,5H2,1-4H3
InChIKeyJOGDRDCHZJALPJ-UHFFFAOYSA-N
XLogP2.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.21
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,3-dimethylbutanenitrile?
The IUPAC name of 2-ethyl-3,3-dimethylbutanenitrile (CID 86204496) is 2-ethyl-3,3-dimethylbutanenitrile.
What is the SMILES notation for 2-ethyl-3,3-dimethylbutanenitrile?
The canonical SMILES for 2-ethyl-3,3-dimethylbutanenitrile is CCC(C#N)C(C)(C)C.
What is the InChIKey of 2-ethyl-3,3-dimethylbutanenitrile?
The InChIKey is JOGDRDCHZJALPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N/c1-5-7(6-9)8(2,3)4/h7H,5H2,1-4H3.
What are the key properties of 2-ethyl-3,3-dimethylbutanenitrile?
2-ethyl-3,3-dimethylbutanenitrile has a molecular weight of 125.21 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,3-dimethylbutanenitrile is sourced from PubChem (CID 86204496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).