3-(1-amino-2,2-dimethylpropyl)oxetane-3-carbonitrile

C9H16N2O — CID 116944434

IUPAC3-(1-amino-2,2-dimethylpropyl)oxetane-3-carbonitrile
SMILESCC(C)(C)C(N)C1(C#N)COC1
InChIInChI=1S/C9H16N2O/c1-8(2,3)7(11)9(4-10)5-12-6-9/h7H,5-6,11H2,1-3H3
InChIKeyQLSFHTJKVWIIFE-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.90
Rot. Bonds1

About 3-(1-amino-2,2-dimethylpropyl)oxetane-3-carbonitrile

3-(1-amino-2,2-dimethylpropyl)oxetane-3-carbonitrile (PubChem CID 116944434) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(1-amino-2,2-dimethylpropyl)oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-(1-amino-2,2-dimethylpropyl)oxetane-3-carbonitrile
PubChem CID116944434
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-(1-amino-2,2-dimethylpropyl)oxetane-3-carbonitrile
SMILESCC(C)(C)C(N)C1(C#N)COC1
InChIInChI=1S/C9H16N2O/c1-8(2,3)7(11)9(4-10)5-12-6-9/h7H,5-6,11H2,1-3H3
InChIKeyQLSFHTJKVWIIFE-UHFFFAOYSA-N
XLogP0.90
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-2,2-dimethylpropyl)oxetane-3-carbonitrile?
The IUPAC name of 3-(1-amino-2,2-dimethylpropyl)oxetane-3-carbonitrile (CID 116944434) is 3-(1-amino-2,2-dimethylpropyl)oxetane-3-carbonitrile.
What is the SMILES notation for 3-(1-amino-2,2-dimethylpropyl)oxetane-3-carbonitrile?
The canonical SMILES for 3-(1-amino-2,2-dimethylpropyl)oxetane-3-carbonitrile is CC(C)(C)C(N)C1(C#N)COC1.
What is the InChIKey of 3-(1-amino-2,2-dimethylpropyl)oxetane-3-carbonitrile?
The InChIKey is QLSFHTJKVWIIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(2,3)7(11)9(4-10)5-12-6-9/h7H,5-6,11H2,1-3H3.
What are the key properties of 3-(1-amino-2,2-dimethylpropyl)oxetane-3-carbonitrile?
3-(1-amino-2,2-dimethylpropyl)oxetane-3-carbonitrile has a molecular weight of 168.24 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-2,2-dimethylpropyl)oxetane-3-carbonitrile is sourced from PubChem (CID 116944434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).