3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane

C12H20N2O2 — CID 144882446

IUPAC3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane
SMILESCC.CC(=O)C1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C10H14N2O2.C2H6/c1-8(13)9-3-6-12(7-4-9)10(14)2-5-11;1-2/h9H,2-4,6-7H2,1H3;1-2H3
InChIKeyIOOMHWYAKLEHPZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.75
Rot. Bonds2

About 3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane

3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane (PubChem CID 144882446) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane.

Molecular Properties

Compound Name3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane
PubChem CID144882446
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane
SMILESCC.CC(=O)C1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C10H14N2O2.C2H6/c1-8(13)9-3-6-12(7-4-9)10(14)2-5-11;1-2/h9H,2-4,6-7H2,1H3;1-2H3
InChIKeyIOOMHWYAKLEHPZ-UHFFFAOYSA-N
XLogP1.75
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane?
The IUPAC name of 3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane (CID 144882446) is 3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane.
What is the SMILES notation for 3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane?
The canonical SMILES for 3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane is CC.CC(=O)C1CCN(C(=O)CC#N)CC1.
What is the InChIKey of 3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane?
The InChIKey is IOOMHWYAKLEHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2.C2H6/c1-8(13)9-3-6-12(7-4-9)10(14)2-5-11;1-2/h9H,2-4,6-7H2,1H3;1-2H3.
What are the key properties of 3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane?
3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane has a molecular weight of 224.30 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane is sourced from PubChem (CID 144882446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).