3-(3-methylpiperidin-1-yl)-3-oxopropanenitrile

C9H14N2O — CID 4642452

IUPAC3-(3-methylpiperidin-1-yl)-3-oxopropanenitrile
SMILESCC1CCCN(C(=O)CC#N)C1
InChIInChI=1S/C9H14N2O/c1-8-3-2-6-11(7-8)9(12)4-5-10/h8H,2-4,6-7H2,1H3
InChIKeyFUEGYJCOMXKCIL-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.16
Rot. Bonds1

About 3-(3-methylpiperidin-1-yl)-3-oxopropanenitrile

3-(3-methylpiperidin-1-yl)-3-oxopropanenitrile (PubChem CID 4642452) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-(3-methylpiperidin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-methylpiperidin-1-yl)-3-oxopropanenitrile
PubChem CID4642452
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-(3-methylpiperidin-1-yl)-3-oxopropanenitrile
SMILESCC1CCCN(C(=O)CC#N)C1
InChIInChI=1S/C9H14N2O/c1-8-3-2-6-11(7-8)9(12)4-5-10/h8H,2-4,6-7H2,1H3
InChIKeyFUEGYJCOMXKCIL-UHFFFAOYSA-N
XLogP1.16
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpiperidin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-methylpiperidin-1-yl)-3-oxopropanenitrile (CID 4642452) is 3-(3-methylpiperidin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-methylpiperidin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-methylpiperidin-1-yl)-3-oxopropanenitrile is CC1CCCN(C(=O)CC#N)C1.
What is the InChIKey of 3-(3-methylpiperidin-1-yl)-3-oxopropanenitrile?
The InChIKey is FUEGYJCOMXKCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-8-3-2-6-11(7-8)9(12)4-5-10/h8H,2-4,6-7H2,1H3.
What are the key properties of 3-(3-methylpiperidin-1-yl)-3-oxopropanenitrile?
3-(3-methylpiperidin-1-yl)-3-oxopropanenitrile has a molecular weight of 166.22 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpiperidin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 4642452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).