2-(1-formylpiperidin-2-yl)butanenitrile

C10H16N2O — CID 54504943

IUPAC2-(1-formylpiperidin-2-yl)butanenitrile
SMILESCCC(C#N)C1CCCCN1C=O
InChIInChI=1S/C10H16N2O/c1-2-9(7-11)10-5-3-4-6-12(10)8-13/h8-10H,2-6H2,1H3
InChIKeyOTNQIKUDVJNINY-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.55
Rot. Bonds3

About 2-(1-formylpiperidin-2-yl)butanenitrile

2-(1-formylpiperidin-2-yl)butanenitrile (PubChem CID 54504943) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-(1-formylpiperidin-2-yl)butanenitrile.

Molecular Properties

Compound Name2-(1-formylpiperidin-2-yl)butanenitrile
PubChem CID54504943
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name2-(1-formylpiperidin-2-yl)butanenitrile
SMILESCCC(C#N)C1CCCCN1C=O
InChIInChI=1S/C10H16N2O/c1-2-9(7-11)10-5-3-4-6-12(10)8-13/h8-10H,2-6H2,1H3
InChIKeyOTNQIKUDVJNINY-UHFFFAOYSA-N
XLogP1.55
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1-formylpiperidin-2-yl)butanenitrile?
The IUPAC name of 2-(1-formylpiperidin-2-yl)butanenitrile (CID 54504943) is 2-(1-formylpiperidin-2-yl)butanenitrile.
What is the SMILES notation for 2-(1-formylpiperidin-2-yl)butanenitrile?
The canonical SMILES for 2-(1-formylpiperidin-2-yl)butanenitrile is CCC(C#N)C1CCCCN1C=O.
What is the InChIKey of 2-(1-formylpiperidin-2-yl)butanenitrile?
The InChIKey is OTNQIKUDVJNINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-2-9(7-11)10-5-3-4-6-12(10)8-13/h8-10H,2-6H2,1H3.
What are the key properties of 2-(1-formylpiperidin-2-yl)butanenitrile?
2-(1-formylpiperidin-2-yl)butanenitrile has a molecular weight of 180.25 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-formylpiperidin-2-yl)butanenitrile is sourced from PubChem (CID 54504943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).