2-methyl-2-(oxan-4-yl)butanenitrile

C10H17NO — CID 90137842

IUPAC2-methyl-2-(oxan-4-yl)butanenitrile
SMILESCCC(C)(C#N)C1CCOCC1
InChIInChI=1S/C10H17NO/c1-3-10(2,8-11)9-4-6-12-7-5-9/h9H,3-7H2,1-2H3
InChIKeyYIYGRGLKOSEJHQ-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.35
Rot. Bonds2

About 2-methyl-2-(oxan-4-yl)butanenitrile

2-methyl-2-(oxan-4-yl)butanenitrile (PubChem CID 90137842) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-methyl-2-(oxan-4-yl)butanenitrile.

Molecular Properties

Compound Name2-methyl-2-(oxan-4-yl)butanenitrile
PubChem CID90137842
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-methyl-2-(oxan-4-yl)butanenitrile
SMILESCCC(C)(C#N)C1CCOCC1
InChIInChI=1S/C10H17NO/c1-3-10(2,8-11)9-4-6-12-7-5-9/h9H,3-7H2,1-2H3
InChIKeyYIYGRGLKOSEJHQ-UHFFFAOYSA-N
XLogP2.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(oxan-4-yl)butanenitrile?
The IUPAC name of 2-methyl-2-(oxan-4-yl)butanenitrile (CID 90137842) is 2-methyl-2-(oxan-4-yl)butanenitrile.
What is the SMILES notation for 2-methyl-2-(oxan-4-yl)butanenitrile?
The canonical SMILES for 2-methyl-2-(oxan-4-yl)butanenitrile is CCC(C)(C#N)C1CCOCC1.
What is the InChIKey of 2-methyl-2-(oxan-4-yl)butanenitrile?
The InChIKey is YIYGRGLKOSEJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-3-10(2,8-11)9-4-6-12-7-5-9/h9H,3-7H2,1-2H3.
What are the key properties of 2-methyl-2-(oxan-4-yl)butanenitrile?
2-methyl-2-(oxan-4-yl)butanenitrile has a molecular weight of 167.25 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(oxan-4-yl)butanenitrile is sourced from PubChem (CID 90137842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).