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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Related Compounds

1-(2,2-dimethylpropanoyl)piperidine-4-carbonitrile
CID 39239237
1-(3-fluoroazetidin-1-yl)-2,2-dimethylpropan-1-one
CID 59440861
1-(3-ethylazetidin-1-yl)-2,2-dimethylpropan-1-one
CID 89150280
1-(3-methylbutanoyl)azetidine-3-carbonitrile
CID 118034293
1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane
CID 177000428
1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2-dimethylpropan-1-one
CID 176736984
1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 126750039
1-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2,2-dimethylpropan-1-one
CID 138562984
1-(cyclohexanecarbonyl)azetidine-3-carbonitrile
CID 174175540
1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile
CID 62897348
2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]propanenitrile
CID 126750079
2-(2,2-dimethylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide
CID 126750153

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).