(E)-3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile

C8H11N — CID 118229888

IUPAC(E)-3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile
SMILES[2H]C1([2H])CCC([2H])([2H])C1/C=C/C#N
InChIInChI=1S/C8H11N/c9-7-3-6-8-4-1-2-5-8/h3,6,8H,1-2,4-5H2/b6-3+/i4D2,5D2
InChIKeyVMELXYJYSXXORF-ZDCNZBOSSA-N
MW125.21 g/mol
LogP2.26
Rot. Bonds1

About (E)-3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile

(E)-3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile (PubChem CID 118229888) has the molecular formula C8H11N and a molecular weight of 125.21 g/mol. Its IUPAC name is (E)-3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile
PubChem CID118229888
Molecular FormulaC8H11N
Molecular Weight125.21 g/mol
Exact Mass125.11
IUPAC Name(E)-3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile
SMILES[2H]C1([2H])CCC([2H])([2H])C1/C=C/C#N
InChIInChI=1S/C8H11N/c9-7-3-6-8-4-1-2-5-8/h3,6,8H,1-2,4-5H2/b6-3+/i4D2,5D2
InChIKeyVMELXYJYSXXORF-ZDCNZBOSSA-N
XLogP2.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.21
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-(2,2,5,5-tetradeuteriocyclopentyl)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 (E)-3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile (CID 118229888) is (E)-3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile is [2H]C1([2H])CCC([2H])([2H])C1/C=C/C#N.
What is the InChIKey of (E)-3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile?
The InChIKey is VMELXYJYSXXORF-ZDCNZBOSSA-N. The full InChI is InChI=1S/C8H11N/c9-7-3-6-8-4-1-2-5-8/h3,6,8H,1-2,4-5H2/b6-3+/i4D2,5D2.
What are the key properties of (E)-3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile?
(E)-3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile has a molecular weight of 125.21 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile is sourced from PubChem (CID 118229888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).