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

C8H11N — CID 159062998

IUPAC3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile
SMILES[2H]C1([2H])CCC([2H])([2H])C1C=CC#N
InChIInChI=1S/C8H11N/c9-7-3-6-8-4-1-2-5-8/h3,6,8H,1-2,4-5H2/i4D2,5D2
InChIKeyVMELXYJYSXXORF-CQOLUAMGSA-N
MW125.21 g/mol
LogP2.26
Rot. Bonds1

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

3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile (PubChem CID 159062998) has the molecular formula C8H11N and a molecular weight of 125.21 g/mol. Its IUPAC name is 3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile
PubChem CID159062998
Molecular FormulaC8H11N
Molecular Weight125.21 g/mol
Exact Mass125.11
IUPAC Name3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile
SMILES[2H]C1([2H])CCC([2H])([2H])C1C=CC#N
InChIInChI=1S/C8H11N/c9-7-3-6-8-4-1-2-5-8/h3,6,8H,1-2,4-5H2/i4D2,5D2
InChIKeyVMELXYJYSXXORF-CQOLUAMGSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile?
The IUPAC name of 3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile (CID 159062998) is 3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile?
The canonical SMILES for 3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile is [2H]C1([2H])CCC([2H])([2H])C1C=CC#N.
What is the InChIKey of 3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile?
The InChIKey is VMELXYJYSXXORF-CQOLUAMGSA-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/i4D2,5D2.
What are the key properties of 3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile?
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 3-(2,2,5,5-tetradeuteriocyclopentyl)prop-2-enenitrile is sourced from PubChem (CID 159062998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).