2,2-dimethyl-3-(3-methylidenepiperidin-1-yl)-3-oxopropanenitrile

C11H16N2O — CID 164644029

IUPAC2,2-dimethyl-3-(3-methylidenepiperidin-1-yl)-3-oxopropanenitrile
SMILESC=C1CCCN(C(=O)C(C)(C)C#N)C1
InChIInChI=1S/C11H16N2O/c1-9-5-4-6-13(7-9)10(14)11(2,3)8-12/h1,4-7H2,2-3H3
InChIKeyMKSCCPGZKUCWAJ-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.71
Rot. Bonds1

About 2,2-dimethyl-3-(3-methylidenepiperidin-1-yl)-3-oxopropanenitrile

2,2-dimethyl-3-(3-methylidenepiperidin-1-yl)-3-oxopropanenitrile (PubChem CID 164644029) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-methylidenepiperidin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-methylidenepiperidin-1-yl)-3-oxopropanenitrile
PubChem CID164644029
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name2,2-dimethyl-3-(3-methylidenepiperidin-1-yl)-3-oxopropanenitrile
SMILESC=C1CCCN(C(=O)C(C)(C)C#N)C1
InChIInChI=1S/C11H16N2O/c1-9-5-4-6-13(7-9)10(14)11(2,3)8-12/h1,4-7H2,2-3H3
InChIKeyMKSCCPGZKUCWAJ-UHFFFAOYSA-N
XLogP1.71
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanenitrile;ethene
CID 144507445
3-(4-ethyl-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile
CID 62734025
3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile
CID 62943802
3-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 103719235
2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanenitrile
CID 63007703
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 102726312
2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile
CID 112697882
3-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 118662153
3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 71848941
1-methyl-3-methylidenepiperidine
CID 15656059
cyclohex-3-en-1-yl-(3-methylidenepiperidin-1-yl)methanone
CID 126855015
4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile
CID 131042021

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-methylidenepiperidin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 2,2-dimethyl-3-(3-methylidenepiperidin-1-yl)-3-oxopropanenitrile (CID 164644029) is 2,2-dimethyl-3-(3-methylidenepiperidin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-(3-methylidenepiperidin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 2,2-dimethyl-3-(3-methylidenepiperidin-1-yl)-3-oxopropanenitrile is C=C1CCCN(C(=O)C(C)(C)C#N)C1.
What is the InChIKey of 2,2-dimethyl-3-(3-methylidenepiperidin-1-yl)-3-oxopropanenitrile?
The InChIKey is MKSCCPGZKUCWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-9-5-4-6-13(7-9)10(14)11(2,3)8-12/h1,4-7H2,2-3H3.
What are the key properties of 2,2-dimethyl-3-(3-methylidenepiperidin-1-yl)-3-oxopropanenitrile?
2,2-dimethyl-3-(3-methylidenepiperidin-1-yl)-3-oxopropanenitrile has a molecular weight of 192.26 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-methylidenepiperidin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 164644029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).