2-prop-2-enylpent-4-enenitrile

C8H11N — CID 12619399

IUPAC2-prop-2-enylpent-4-enenitrile
SMILESC=CCC(C#N)CC=C
InChIInChI=1S/C8H11N/c1-3-5-8(7-9)6-4-2/h3-4,8H,1-2,5-6H2
InChIKeyAUODHSCXTKVOCF-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.28
Rot. Bonds4

About 2-prop-2-enylpent-4-enenitrile

2-prop-2-enylpent-4-enenitrile (PubChem CID 12619399) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 2-prop-2-enylpent-4-enenitrile.

Molecular Properties

Compound Name2-prop-2-enylpent-4-enenitrile
PubChem CID12619399
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name2-prop-2-enylpent-4-enenitrile
SMILESC=CCC(C#N)CC=C
InChIInChI=1S/C8H11N/c1-3-5-8(7-9)6-4-2/h3-4,8H,1-2,5-6H2
InChIKeyAUODHSCXTKVOCF-UHFFFAOYSA-N
XLogP2.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.28
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 2-prop-2-enylpent-4-enenitrile?
The IUPAC name of 2-prop-2-enylpent-4-enenitrile (CID 12619399) is 2-prop-2-enylpent-4-enenitrile.
What is the SMILES notation for 2-prop-2-enylpent-4-enenitrile?
The canonical SMILES for 2-prop-2-enylpent-4-enenitrile is C=CCC(C#N)CC=C.
What is the InChIKey of 2-prop-2-enylpent-4-enenitrile?
The InChIKey is AUODHSCXTKVOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-3-5-8(7-9)6-4-2/h3-4,8H,1-2,5-6H2.
What are the key properties of 2-prop-2-enylpent-4-enenitrile?
2-prop-2-enylpent-4-enenitrile has a molecular weight of 121.18 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylpent-4-enenitrile is sourced from PubChem (CID 12619399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).