4-(3-aminoazetidin-1-yl)oxane-4-carbonitrile

C9H15N3O — CID 121209837

IUPAC4-(3-aminoazetidin-1-yl)oxane-4-carbonitrile
SMILESN#CC1(N2CC(N)C2)CCOCC1
InChIInChI=1S/C9H15N3O/c10-7-9(1-3-13-4-2-9)12-5-8(11)6-12/h8H,1-6,11H2
InChIKeyMXYYJMUETLFNPQ-UHFFFAOYSA-N
MW181.24 g/mol
LogP-0.30
Rot. Bonds1

About 4-(3-aminoazetidin-1-yl)oxane-4-carbonitrile

4-(3-aminoazetidin-1-yl)oxane-4-carbonitrile (PubChem CID 121209837) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 4-(3-aminoazetidin-1-yl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(3-aminoazetidin-1-yl)oxane-4-carbonitrile
PubChem CID121209837
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name4-(3-aminoazetidin-1-yl)oxane-4-carbonitrile
SMILESN#CC1(N2CC(N)C2)CCOCC1
InChIInChI=1S/C9H15N3O/c10-7-9(1-3-13-4-2-9)12-5-8(11)6-12/h8H,1-6,11H2
InChIKeyMXYYJMUETLFNPQ-UHFFFAOYSA-N
XLogP-0.30
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoazetidin-1-yl)oxane-4-carbonitrile?
The IUPAC name of 4-(3-aminoazetidin-1-yl)oxane-4-carbonitrile (CID 121209837) is 4-(3-aminoazetidin-1-yl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(3-aminoazetidin-1-yl)oxane-4-carbonitrile?
The canonical SMILES for 4-(3-aminoazetidin-1-yl)oxane-4-carbonitrile is N#CC1(N2CC(N)C2)CCOCC1.
What is the InChIKey of 4-(3-aminoazetidin-1-yl)oxane-4-carbonitrile?
The InChIKey is MXYYJMUETLFNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c10-7-9(1-3-13-4-2-9)12-5-8(11)6-12/h8H,1-6,11H2.
What are the key properties of 4-(3-aminoazetidin-1-yl)oxane-4-carbonitrile?
4-(3-aminoazetidin-1-yl)oxane-4-carbonitrile has a molecular weight of 181.24 g/mol, XLogP of -0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoazetidin-1-yl)oxane-4-carbonitrile is sourced from PubChem (CID 121209837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).