2-[(4-hydroxypiperidin-1-yl)methyl]prop-2-enenitrile

C9H14N2O — CID 13037605

IUPAC2-[(4-hydroxypiperidin-1-yl)methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1CCC(O)CC1
InChIInChI=1S/C9H14N2O/c1-8(6-10)7-11-4-2-9(12)3-5-11/h9,12H,1-5,7H2
InChIKeyAWLBKRSRDZWAKU-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.52
Rot. Bonds2

About 2-[(4-hydroxypiperidin-1-yl)methyl]prop-2-enenitrile

2-[(4-hydroxypiperidin-1-yl)methyl]prop-2-enenitrile (PubChem CID 13037605) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-[(4-hydroxypiperidin-1-yl)methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[(4-hydroxypiperidin-1-yl)methyl]prop-2-enenitrile
PubChem CID13037605
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-[(4-hydroxypiperidin-1-yl)methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1CCC(O)CC1
InChIInChI=1S/C9H14N2O/c1-8(6-10)7-11-4-2-9(12)3-5-11/h9,12H,1-5,7H2
InChIKeyAWLBKRSRDZWAKU-UHFFFAOYSA-N
XLogP0.52
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-hydroxypiperidin-1-yl)methyl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxypiperidin-1-yl)methyl]prop-2-enenitrile?
The IUPAC name of 2-[(4-hydroxypiperidin-1-yl)methyl]prop-2-enenitrile (CID 13037605) is 2-[(4-hydroxypiperidin-1-yl)methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[(4-hydroxypiperidin-1-yl)methyl]prop-2-enenitrile?
The canonical SMILES for 2-[(4-hydroxypiperidin-1-yl)methyl]prop-2-enenitrile is C=C(C#N)CN1CCC(O)CC1.
What is the InChIKey of 2-[(4-hydroxypiperidin-1-yl)methyl]prop-2-enenitrile?
The InChIKey is AWLBKRSRDZWAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-8(6-10)7-11-4-2-9(12)3-5-11/h9,12H,1-5,7H2.
What are the key properties of 2-[(4-hydroxypiperidin-1-yl)methyl]prop-2-enenitrile?
2-[(4-hydroxypiperidin-1-yl)methyl]prop-2-enenitrile has a molecular weight of 166.22 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxypiperidin-1-yl)methyl]prop-2-enenitrile is sourced from PubChem (CID 13037605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).