2-[(2,2-dimethyl-4-oxoazetidin-1-yl)methyl-methylamino]acetonitrile

C9H15N3O — CID 130685452

IUPAC2-[(2,2-dimethyl-4-oxoazetidin-1-yl)methyl-methylamino]acetonitrile
SMILESCN(CC#N)CN1C(=O)CC1(C)C
InChIInChI=1S/C9H15N3O/c1-9(2)6-8(13)12(9)7-11(3)5-4-10/h5-7H2,1-3H3
InChIKeyUJKUUMHKFDVJGH-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.41
Rot. Bonds3

About 2-[(2,2-dimethyl-4-oxoazetidin-1-yl)methyl-methylamino]acetonitrile

2-[(2,2-dimethyl-4-oxoazetidin-1-yl)methyl-methylamino]acetonitrile (PubChem CID 130685452) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-4-oxoazetidin-1-yl)methyl-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(2,2-dimethyl-4-oxoazetidin-1-yl)methyl-methylamino]acetonitrile
PubChem CID130685452
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name2-[(2,2-dimethyl-4-oxoazetidin-1-yl)methyl-methylamino]acetonitrile
SMILESCN(CC#N)CN1C(=O)CC1(C)C
InChIInChI=1S/C9H15N3O/c1-9(2)6-8(13)12(9)7-11(3)5-4-10/h5-7H2,1-3H3
InChIKeyUJKUUMHKFDVJGH-UHFFFAOYSA-N
XLogP0.41
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-4-oxoazetidin-1-yl)methyl-methylamino]acetonitrile?
The IUPAC name of 2-[(2,2-dimethyl-4-oxoazetidin-1-yl)methyl-methylamino]acetonitrile (CID 130685452) is 2-[(2,2-dimethyl-4-oxoazetidin-1-yl)methyl-methylamino]acetonitrile.
What is the SMILES notation for 2-[(2,2-dimethyl-4-oxoazetidin-1-yl)methyl-methylamino]acetonitrile?
The canonical SMILES for 2-[(2,2-dimethyl-4-oxoazetidin-1-yl)methyl-methylamino]acetonitrile is CN(CC#N)CN1C(=O)CC1(C)C.
What is the InChIKey of 2-[(2,2-dimethyl-4-oxoazetidin-1-yl)methyl-methylamino]acetonitrile?
The InChIKey is UJKUUMHKFDVJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-9(2)6-8(13)12(9)7-11(3)5-4-10/h5-7H2,1-3H3.
What are the key properties of 2-[(2,2-dimethyl-4-oxoazetidin-1-yl)methyl-methylamino]acetonitrile?
2-[(2,2-dimethyl-4-oxoazetidin-1-yl)methyl-methylamino]acetonitrile has a molecular weight of 181.24 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-4-oxoazetidin-1-yl)methyl-methylamino]acetonitrile is sourced from PubChem (CID 130685452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).