1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile

C9H14N2O — CID 89411153

IUPAC1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile
SMILESCC(C)(C)C(=O)N1CC(C#N)C1
InChIInChI=1S/C9H14N2O/c1-9(2,3)8(12)11-5-7(4-10)6-11/h7H,5-6H2,1-3H3
InChIKeyYAQAQJDQHCWXHB-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.01
Rot. Bonds

About 1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile

1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile (PubChem CID 89411153) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile
PubChem CID89411153
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile
SMILESCC(C)(C)C(=O)N1CC(C#N)C1
InChIInChI=1S/C9H14N2O/c1-9(2,3)8(12)11-5-7(4-10)6-11/h7H,5-6H2,1-3H3
InChIKeyYAQAQJDQHCWXHB-UHFFFAOYSA-N
XLogP1.01
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile?
The IUPAC name of 1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile (CID 89411153) is 1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile is CC(C)(C)C(=O)N1CC(C#N)C1.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile?
The InChIKey is YAQAQJDQHCWXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-9(2,3)8(12)11-5-7(4-10)6-11/h7H,5-6H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile?
1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile has a molecular weight of 166.22 g/mol, XLogP of 1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile is sourced from PubChem (CID 89411153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).