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

C8H12N2O — CID 62654928

IUPAC2-(3-formylpiperidin-1-yl)acetonitrile
SMILESN#CCN1CCCC(C=O)C1
InChIInChI=1S/C8H12N2O/c9-3-5-10-4-1-2-8(6-10)7-11/h7-8H,1-2,4-6H2
InChIKeyULDDLFDYRXVCIH-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.42
Rot. Bonds2

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

2-(3-formylpiperidin-1-yl)acetonitrile (PubChem CID 62654928) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 2-(3-formylpiperidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-formylpiperidin-1-yl)acetonitrile
PubChem CID62654928
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name2-(3-formylpiperidin-1-yl)acetonitrile
SMILESN#CCN1CCCC(C=O)C1
InChIInChI=1S/C8H12N2O/c9-3-5-10-4-1-2-8(6-10)7-11/h7-8H,1-2,4-6H2
InChIKeyULDDLFDYRXVCIH-UHFFFAOYSA-N
XLogP0.42
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-formylpiperidin-1-yl)acetonitrile?
The IUPAC name of 2-(3-formylpiperidin-1-yl)acetonitrile (CID 62654928) is 2-(3-formylpiperidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-formylpiperidin-1-yl)acetonitrile?
The canonical SMILES for 2-(3-formylpiperidin-1-yl)acetonitrile is N#CCN1CCCC(C=O)C1.
What is the InChIKey of 2-(3-formylpiperidin-1-yl)acetonitrile?
The InChIKey is ULDDLFDYRXVCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c9-3-5-10-4-1-2-8(6-10)7-11/h7-8H,1-2,4-6H2.
What are the key properties of 2-(3-formylpiperidin-1-yl)acetonitrile?
2-(3-formylpiperidin-1-yl)acetonitrile has a molecular weight of 152.20 g/mol, XLogP of 0.42, 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)acetonitrile is sourced from PubChem (CID 62654928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).