3-cyclobutylprop-2-enenitrile

C7H9N — CID 67335602

IUPAC3-cyclobutylprop-2-enenitrile
SMILESN#CC=CC1CCC1
InChIInChI=1S/C7H9N/c8-6-2-5-7-3-1-4-7/h2,5,7H,1,3-4H2
InChIKeyBOOTUGDAUWQTPJ-UHFFFAOYSA-N
MW107.16 g/mol
LogP1.87
Rot. Bonds1

About 3-cyclobutylprop-2-enenitrile

3-cyclobutylprop-2-enenitrile (PubChem CID 67335602) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is 3-cyclobutylprop-2-enenitrile.

Molecular Properties

Compound Name3-cyclobutylprop-2-enenitrile
PubChem CID67335602
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Name3-cyclobutylprop-2-enenitrile
SMILESN#CC=CC1CCC1
InChIInChI=1S/C7H9N/c8-6-2-5-7-3-1-4-7/h2,5,7H,1,3-4H2
InChIKeyBOOTUGDAUWQTPJ-UHFFFAOYSA-N
XLogP1.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.16
LogP ≤ 51.87
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-cyclobutylprop-2-enenitrile?
The IUPAC name of 3-cyclobutylprop-2-enenitrile (CID 67335602) is 3-cyclobutylprop-2-enenitrile.
What is the SMILES notation for 3-cyclobutylprop-2-enenitrile?
The canonical SMILES for 3-cyclobutylprop-2-enenitrile is N#CC=CC1CCC1.
What is the InChIKey of 3-cyclobutylprop-2-enenitrile?
The InChIKey is BOOTUGDAUWQTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N/c8-6-2-5-7-3-1-4-7/h2,5,7H,1,3-4H2.
What are the key properties of 3-cyclobutylprop-2-enenitrile?
3-cyclobutylprop-2-enenitrile has a molecular weight of 107.16 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutylprop-2-enenitrile is sourced from PubChem (CID 67335602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).