3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)prop-2-enenitrile

C8H11N — CID 90018375

IUPAC3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)prop-2-enenitrile
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(C=CC#N)C1([2H])[2H]
InChIInChI=1S/C8H11N/c9-7-3-6-8-4-1-2-5-8/h3,6,8H,1-2,4-5H2/i1D2,2D2,4D2,5D2,8D
InChIKeyVMELXYJYSXXORF-CJEBNTSGSA-N
MW130.24 g/mol
LogP2.26
Rot. Bonds1

About 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)prop-2-enenitrile

3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)prop-2-enenitrile (PubChem CID 90018375) has the molecular formula C8H11N and a molecular weight of 130.24 g/mol. Its IUPAC name is 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)prop-2-enenitrile
PubChem CID90018375
Molecular FormulaC8H11N
Molecular Weight130.24 g/mol
Exact Mass130.15
IUPAC Name3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)prop-2-enenitrile
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(C=CC#N)C1([2H])[2H]
InChIInChI=1S/C8H11N/c9-7-3-6-8-4-1-2-5-8/h3,6,8H,1-2,4-5H2/i1D2,2D2,4D2,5D2,8D
InChIKeyVMELXYJYSXXORF-CJEBNTSGSA-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 ≤ 500130.24
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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Related Compounds

Acetonitrile, 2-(2,4,4-trimethylcyclopentylidene)-
CID 67064889
(2E)-3-Cyclopentylprop-2-enenitrile
CID 21427952
Malononitrile, 3-cyclohexenylmethylene-
CID 57473
4-Cyclopentyl-2-butenenitrile
CID 67965384
4-Cyclopentylbut-2-enenitrile
CID 77439965
Cyclohexaneacrylonitrile, (E)-
CID 5382612
(2E)-5,9-dimethyldeca-2,8-dienenitrile
CID 10965077
2-(2-Cyanoethylidene)-bicyclo[2.2.1]hept-5-ene
CID 53425511
(2E)-2-(2,4,4-trimethylcyclopentylidene)acetonitrile
CID 67064888
(E)-3-(3,3-difluorocyclopentyl)prop-2-enenitrile
CID 121427662
3-(3,3-Difluorocyclopentyl)prop-2-enenitrile
CID 132012980
(Bicyclo[2.2.1]hept-5-en-2-ylidene)propanedinitrile
CID 13497447

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)prop-2-enenitrile?
The IUPAC name of 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)prop-2-enenitrile (CID 90018375) is 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)prop-2-enenitrile.
What is the SMILES notation for 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)prop-2-enenitrile?
The canonical SMILES for 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)prop-2-enenitrile is [2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(C=CC#N)C1([2H])[2H].
What is the InChIKey of 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)prop-2-enenitrile?
The InChIKey is VMELXYJYSXXORF-CJEBNTSGSA-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/i1D2,2D2,4D2,5D2,8D.
What are the key properties of 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)prop-2-enenitrile?
3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)prop-2-enenitrile has a molecular weight of 130.24 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-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)prop-2-enenitrile is sourced from PubChem (CID 90018375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).