2-(3-formylpiperidin-1-yl)propanenitrile

C9H14N2O — CID 62656200

IUPAC2-(3-formylpiperidin-1-yl)propanenitrile
SMILESCC(C#N)N1CCCC(C=O)C1
InChIInChI=1S/C9H14N2O/c1-8(5-10)11-4-2-3-9(6-11)7-12/h7-9H,2-4,6H2,1H3
InChIKeyVBZWEMIWPSHKPM-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.81
Rot. Bonds2

About 2-(3-formylpiperidin-1-yl)propanenitrile

2-(3-formylpiperidin-1-yl)propanenitrile (PubChem CID 62656200) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-(3-formylpiperidin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(3-formylpiperidin-1-yl)propanenitrile
PubChem CID62656200
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-(3-formylpiperidin-1-yl)propanenitrile
SMILESCC(C#N)N1CCCC(C=O)C1
InChIInChI=1S/C9H14N2O/c1-8(5-10)11-4-2-3-9(6-11)7-12/h7-9H,2-4,6H2,1H3
InChIKeyVBZWEMIWPSHKPM-UHFFFAOYSA-N
XLogP0.81
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-formylpiperidin-1-yl)propanenitrile?
The IUPAC name of 2-(3-formylpiperidin-1-yl)propanenitrile (CID 62656200) is 2-(3-formylpiperidin-1-yl)propanenitrile.
What is the SMILES notation for 2-(3-formylpiperidin-1-yl)propanenitrile?
The canonical SMILES for 2-(3-formylpiperidin-1-yl)propanenitrile is CC(C#N)N1CCCC(C=O)C1.
What is the InChIKey of 2-(3-formylpiperidin-1-yl)propanenitrile?
The InChIKey is VBZWEMIWPSHKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-8(5-10)11-4-2-3-9(6-11)7-12/h7-9H,2-4,6H2,1H3.
What are the key properties of 2-(3-formylpiperidin-1-yl)propanenitrile?
2-(3-formylpiperidin-1-yl)propanenitrile has a molecular weight of 166.22 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formylpiperidin-1-yl)propanenitrile is sourced from PubChem (CID 62656200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).