3-(2,2-dimethyl-3-oxopiperidin-1-yl)benzonitrile

C14H16N2O — CID 117019177

IUPAC3-(2,2-dimethyl-3-oxopiperidin-1-yl)benzonitrile
SMILESCC1(C)C(=O)CCCN1c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O/c1-14(2)13(17)7-4-8-16(14)12-6-3-5-11(9-12)10-15/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeySKRIGFHPIFDTSL-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.51
Rot. Bonds1

About 3-(2,2-dimethyl-3-oxopiperidin-1-yl)benzonitrile

3-(2,2-dimethyl-3-oxopiperidin-1-yl)benzonitrile (PubChem CID 117019177) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3-oxopiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(2,2-dimethyl-3-oxopiperidin-1-yl)benzonitrile
PubChem CID117019177
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name3-(2,2-dimethyl-3-oxopiperidin-1-yl)benzonitrile
SMILESCC1(C)C(=O)CCCN1c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O/c1-14(2)13(17)7-4-8-16(14)12-6-3-5-11(9-12)10-15/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeySKRIGFHPIFDTSL-UHFFFAOYSA-N
XLogP2.51
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile
CID 117024335
3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile
CID 117023912
3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile
CID 79875276
3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile
CID 117023517
3-(3-oxopyrrolidin-1-yl)benzonitrile
CID 22000239
3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 102816849
3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile
CID 113308344
3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile
CID 79686638
1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid
CID 117021267
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile
CID 103979496
3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile
CID 43385996
3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile
CID 71417733

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3-oxopiperidin-1-yl)benzonitrile?
The IUPAC name of 3-(2,2-dimethyl-3-oxopiperidin-1-yl)benzonitrile (CID 117019177) is 3-(2,2-dimethyl-3-oxopiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-(2,2-dimethyl-3-oxopiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-(2,2-dimethyl-3-oxopiperidin-1-yl)benzonitrile is CC1(C)C(=O)CCCN1c1cccc(C#N)c1.
What is the InChIKey of 3-(2,2-dimethyl-3-oxopiperidin-1-yl)benzonitrile?
The InChIKey is SKRIGFHPIFDTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-14(2)13(17)7-4-8-16(14)12-6-3-5-11(9-12)10-15/h3,5-6,9H,4,7-8H2,1-2H3.
What are the key properties of 3-(2,2-dimethyl-3-oxopiperidin-1-yl)benzonitrile?
3-(2,2-dimethyl-3-oxopiperidin-1-yl)benzonitrile has a molecular weight of 228.30 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3-oxopiperidin-1-yl)benzonitrile is sourced from PubChem (CID 117019177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).