3-(2-methylazetidin-1-yl)butanenitrile

C8H14N2 — CID 79687499

IUPAC3-(2-methylazetidin-1-yl)butanenitrile
SMILESCC(CC#N)N1CCC1C
InChIInChI=1S/C8H14N2/c1-7(3-5-9)10-6-4-8(10)2/h7-8H,3-4,6H2,1-2H3
InChIKeyBHBRORSIYWFAGB-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.38
Rot. Bonds2

About 3-(2-methylazetidin-1-yl)butanenitrile

3-(2-methylazetidin-1-yl)butanenitrile (PubChem CID 79687499) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is 3-(2-methylazetidin-1-yl)butanenitrile.

Molecular Properties

Compound Name3-(2-methylazetidin-1-yl)butanenitrile
PubChem CID79687499
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name3-(2-methylazetidin-1-yl)butanenitrile
SMILESCC(CC#N)N1CCC1C
InChIInChI=1S/C8H14N2/c1-7(3-5-9)10-6-4-8(10)2/h7-8H,3-4,6H2,1-2H3
InChIKeyBHBRORSIYWFAGB-UHFFFAOYSA-N
XLogP1.38
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylazetidin-1-yl)butanenitrile?
The IUPAC name of 3-(2-methylazetidin-1-yl)butanenitrile (CID 79687499) is 3-(2-methylazetidin-1-yl)butanenitrile.
What is the SMILES notation for 3-(2-methylazetidin-1-yl)butanenitrile?
The canonical SMILES for 3-(2-methylazetidin-1-yl)butanenitrile is CC(CC#N)N1CCC1C.
What is the InChIKey of 3-(2-methylazetidin-1-yl)butanenitrile?
The InChIKey is BHBRORSIYWFAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2/c1-7(3-5-9)10-6-4-8(10)2/h7-8H,3-4,6H2,1-2H3.
What are the key properties of 3-(2-methylazetidin-1-yl)butanenitrile?
3-(2-methylazetidin-1-yl)butanenitrile has a molecular weight of 138.21 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylazetidin-1-yl)butanenitrile is sourced from PubChem (CID 79687499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).