1-(3-methylbutanoyl)azetidine-3-carbonitrile

C9H14N2O — CID 118034293

IUPAC1-(3-methylbutanoyl)azetidine-3-carbonitrile
SMILESCC(C)CC(=O)N1CC(C#N)C1
InChIInChI=1S/C9H14N2O/c1-7(2)3-9(12)11-5-8(4-10)6-11/h7-8H,3,5-6H2,1-2H3
InChIKeyCNCMUJRWRAUPFV-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.01
Rot. Bonds2

About 1-(3-methylbutanoyl)azetidine-3-carbonitrile

1-(3-methylbutanoyl)azetidine-3-carbonitrile (PubChem CID 118034293) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(3-methylbutanoyl)azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbutanoyl)azetidine-3-carbonitrile
PubChem CID118034293
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(3-methylbutanoyl)azetidine-3-carbonitrile
SMILESCC(C)CC(=O)N1CC(C#N)C1
InChIInChI=1S/C9H14N2O/c1-7(2)3-9(12)11-5-8(4-10)6-11/h7-8H,3,5-6H2,1-2H3
InChIKeyCNCMUJRWRAUPFV-UHFFFAOYSA-N
XLogP1.01
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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

(3R)-5-(3-cyanoazetidin-1-yl)-3-methyl-5-oxopentanamide
CID 71236251
(2R)-5-(3-cyanoazetidin-1-yl)-2-methyl-5-oxopentanamide
CID 71236250
1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylbutan-1-one
CID 59272651
1-[3-(dimethylamino)azetidin-1-yl]-3-methylbutan-1-one
CID 134459250
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylbutan-1-one
CID 110867840
1-(3-methylpentanoyl)piperidine-3-carbonitrile
CID 114874755
3-methyl-1-(3-methylbutanoyl)azetidine-3-carbonitrile
CID 130917722
1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile
CID 89411153
(3S)-5-(4-cyanopiperidin-1-yl)-3-methyl-5-oxopentanamide
CID 71236530
1-[4-(aminomethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 28706724
1-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 130871006
4-[methyl-[1-(3-methylbutanoyl)piperidin-4-yl]amino]butanenitrile
CID 140912298

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutanoyl)azetidine-3-carbonitrile?
The IUPAC name of 1-(3-methylbutanoyl)azetidine-3-carbonitrile (CID 118034293) is 1-(3-methylbutanoyl)azetidine-3-carbonitrile.
What is the SMILES notation for 1-(3-methylbutanoyl)azetidine-3-carbonitrile?
The canonical SMILES for 1-(3-methylbutanoyl)azetidine-3-carbonitrile is CC(C)CC(=O)N1CC(C#N)C1.
What is the InChIKey of 1-(3-methylbutanoyl)azetidine-3-carbonitrile?
The InChIKey is CNCMUJRWRAUPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(2)3-9(12)11-5-8(4-10)6-11/h7-8H,3,5-6H2,1-2H3.
What are the key properties of 1-(3-methylbutanoyl)azetidine-3-carbonitrile?
1-(3-methylbutanoyl)azetidine-3-carbonitrile has a molecular weight of 166.22 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutanoyl)azetidine-3-carbonitrile is sourced from PubChem (CID 118034293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).