3-(4-methyl-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile

C12H20N2O — CID 58394951

IUPAC3-(4-methyl-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile
SMILESCC(C)C1(C)CCN(C(=O)CC#N)CC1
InChIInChI=1S/C12H20N2O/c1-10(2)12(3)5-8-14(9-6-12)11(15)4-7-13/h10H,4-6,8-9H2,1-3H3
InChIKeyMGEVIYWUCMOLAU-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.18
Rot. Bonds2

About 3-(4-methyl-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile

3-(4-methyl-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile (PubChem CID 58394951) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-(4-methyl-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-methyl-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile
PubChem CID58394951
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name3-(4-methyl-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile
SMILESCC(C)C1(C)CCN(C(=O)CC#N)CC1
InChIInChI=1S/C12H20N2O/c1-10(2)12(3)5-8-14(9-6-12)11(15)4-7-13/h10H,4-6,8-9H2,1-3H3
InChIKeyMGEVIYWUCMOLAU-UHFFFAOYSA-N
XLogP2.18
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-methyl-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile (CID 58394951) is 3-(4-methyl-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-methyl-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-methyl-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile is CC(C)C1(C)CCN(C(=O)CC#N)CC1.
What is the InChIKey of 3-(4-methyl-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile?
The InChIKey is MGEVIYWUCMOLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-10(2)12(3)5-8-14(9-6-12)11(15)4-7-13/h10H,4-6,8-9H2,1-3H3.
What are the key properties of 3-(4-methyl-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile?
3-(4-methyl-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile has a molecular weight of 208.30 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 58394951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).