4-cyclopentylbut-2-enenitrile

C9H13N — CID 77439965

IUPAC4-cyclopentylbut-2-enenitrile
SMILESN#CC=CCC1CCCC1
InChIInChI=1S/C9H13N/c10-8-4-3-7-9-5-1-2-6-9/h3-4,9H,1-2,5-7H2
InChIKeyPOWTZBRKRMRAKX-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.65
Rot. Bonds2

About 4-cyclopentylbut-2-enenitrile

4-cyclopentylbut-2-enenitrile (PubChem CID 77439965) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 4-cyclopentylbut-2-enenitrile.

Molecular Properties

Compound Name4-cyclopentylbut-2-enenitrile
PubChem CID77439965
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name4-cyclopentylbut-2-enenitrile
SMILESN#CC=CCC1CCCC1
InChIInChI=1S/C9H13N/c10-8-4-3-7-9-5-1-2-6-9/h3-4,9H,1-2,5-7H2
InChIKeyPOWTZBRKRMRAKX-UHFFFAOYSA-N
XLogP2.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.65
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 4-cyclopentylbut-2-enenitrile?
The IUPAC name of 4-cyclopentylbut-2-enenitrile (CID 77439965) is 4-cyclopentylbut-2-enenitrile.
What is the SMILES notation for 4-cyclopentylbut-2-enenitrile?
The canonical SMILES for 4-cyclopentylbut-2-enenitrile is N#CC=CCC1CCCC1.
What is the InChIKey of 4-cyclopentylbut-2-enenitrile?
The InChIKey is POWTZBRKRMRAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c10-8-4-3-7-9-5-1-2-6-9/h3-4,9H,1-2,5-7H2.
What are the key properties of 4-cyclopentylbut-2-enenitrile?
4-cyclopentylbut-2-enenitrile has a molecular weight of 135.21 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylbut-2-enenitrile is sourced from PubChem (CID 77439965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).