3-(4-oxopiperidin-1-yl)propanenitrile;hydrochloride

C8H13ClN2O — CID 166451430

IUPAC3-(4-oxopiperidin-1-yl)propanenitrile;hydrochloride
SMILESCl.N#CCCN1CCC(=O)CC1
InChIInChI=1S/C8H12N2O.ClH/c9-4-1-5-10-6-2-8(11)3-7-10;/h1-3,5-7H2;1H
InChIKeyWBXYENDSCDMRDI-UHFFFAOYSA-N
MW188.66 g/mol
LogP0.99
Rot. Bonds2

About 3-(4-oxopiperidin-1-yl)propanenitrile;hydrochloride

3-(4-oxopiperidin-1-yl)propanenitrile;hydrochloride (PubChem CID 166451430) has the molecular formula C8H13ClN2O and a molecular weight of 188.66 g/mol. Its IUPAC name is 3-(4-oxopiperidin-1-yl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name3-(4-oxopiperidin-1-yl)propanenitrile;hydrochloride
PubChem CID166451430
Molecular FormulaC8H13ClN2O
Molecular Weight188.66 g/mol
Exact Mass188.07
IUPAC Name3-(4-oxopiperidin-1-yl)propanenitrile;hydrochloride
SMILESCl.N#CCCN1CCC(=O)CC1
InChIInChI=1S/C8H12N2O.ClH/c9-4-1-5-10-6-2-8(11)3-7-10;/h1-3,5-7H2;1H
InChIKeyWBXYENDSCDMRDI-UHFFFAOYSA-N
XLogP0.99
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.66
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxopiperidin-1-yl)propanenitrile;hydrochloride?
The IUPAC name of 3-(4-oxopiperidin-1-yl)propanenitrile;hydrochloride (CID 166451430) is 3-(4-oxopiperidin-1-yl)propanenitrile;hydrochloride.
What is the SMILES notation for 3-(4-oxopiperidin-1-yl)propanenitrile;hydrochloride?
The canonical SMILES for 3-(4-oxopiperidin-1-yl)propanenitrile;hydrochloride is Cl.N#CCCN1CCC(=O)CC1.
What is the InChIKey of 3-(4-oxopiperidin-1-yl)propanenitrile;hydrochloride?
The InChIKey is WBXYENDSCDMRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O.ClH/c9-4-1-5-10-6-2-8(11)3-7-10;/h1-3,5-7H2;1H.
What are the key properties of 3-(4-oxopiperidin-1-yl)propanenitrile;hydrochloride?
3-(4-oxopiperidin-1-yl)propanenitrile;hydrochloride has a molecular weight of 188.66 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxopiperidin-1-yl)propanenitrile;hydrochloride is sourced from PubChem (CID 166451430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).