pent-3-enenitrile

C5H7N — CID 20750

IUPACpent-3-enenitrile
SMILESCC=CCC#N
InChIInChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3
InChIKeyUVKXJAUUKPDDNW-UHFFFAOYSA-N
MW81.12 g/mol
LogP1.48
Rot. Bonds1

About pent-3-enenitrile

pent-3-enenitrile (PubChem CID 20750) has the molecular formula C5H7N and a molecular weight of 81.12 g/mol. Its IUPAC name is pent-3-enenitrile.

Molecular Properties

Compound Namepent-3-enenitrile
PubChem CID20750
Molecular FormulaC5H7N
Molecular Weight81.12 g/mol
Exact Mass81.06
IUPAC Namepent-3-enenitrile
SMILESCC=CCC#N
InChIInChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3
InChIKeyUVKXJAUUKPDDNW-UHFFFAOYSA-N
XLogP1.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50081.12
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pent-3-enenitrile?
The IUPAC name of pent-3-enenitrile (CID 20750) is pent-3-enenitrile.
What is the SMILES notation for pent-3-enenitrile?
The canonical SMILES for pent-3-enenitrile is CC=CCC#N.
What is the InChIKey of pent-3-enenitrile?
The InChIKey is UVKXJAUUKPDDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3.
What are the key properties of pent-3-enenitrile?
pent-3-enenitrile has a molecular weight of 81.12 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pent-3-enenitrile is sourced from PubChem (CID 20750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).