pent-2-enenitrile

C5H7N — CID 25833

IUPACpent-2-enenitrile
SMILESCCC=CC#N
InChIInChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3
InChIKeyISBHMJZRKAFTGE-UHFFFAOYSA-N
MW81.12 g/mol
LogP1.48
Rot. Bonds1

About pent-2-enenitrile

pent-2-enenitrile (PubChem CID 25833) has the molecular formula C5H7N and a molecular weight of 81.12 g/mol. Its IUPAC name is pent-2-enenitrile.

Molecular Properties

Compound Namepent-2-enenitrile
PubChem CID25833
Molecular FormulaC5H7N
Molecular Weight81.12 g/mol
Exact Mass81.06
IUPAC Namepent-2-enenitrile
SMILESCCC=CC#N
InChIInChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3
InChIKeyISBHMJZRKAFTGE-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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pent-2-enenitrile?
The IUPAC name of pent-2-enenitrile (CID 25833) is pent-2-enenitrile.
What is the SMILES notation for pent-2-enenitrile?
The canonical SMILES for pent-2-enenitrile is CCC=CC#N.
What is the InChIKey of pent-2-enenitrile?
The InChIKey is ISBHMJZRKAFTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3.
What are the key properties of pent-2-enenitrile?
pent-2-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-2-enenitrile is sourced from PubChem (CID 25833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).