2-(1,3-benzodioxol-5-yl)pent-4-enenitrile

C12H11NO2 — CID 70583217

IUPAC2-(1,3-benzodioxol-5-yl)pent-4-enenitrile
SMILESC=CCC(C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11NO2/c1-2-3-10(7-13)9-4-5-11-12(6-9)15-8-14-11/h2,4-6,10H,1,3,8H2
InChIKeyHXNMPQQPUISZRS-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.60
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)pent-4-enenitrile

2-(1,3-benzodioxol-5-yl)pent-4-enenitrile (PubChem CID 70583217) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)pent-4-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)pent-4-enenitrile
PubChem CID70583217
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name2-(1,3-benzodioxol-5-yl)pent-4-enenitrile
SMILESC=CCC(C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11NO2/c1-2-3-10(7-13)9-4-5-11-12(6-9)15-8-14-11/h2,4-6,10H,1,3,8H2
InChIKeyHXNMPQQPUISZRS-UHFFFAOYSA-N
XLogP2.60
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-fluorophenyl)pent-4-enenitrile
CID 101191860
(1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 11651236
5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole
CID 90886138
(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile
CID 7282964
1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol
CID 82216448
2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile
CID 10542761
(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile
CID 940181
2-(1,3-benzodioxol-5-yl)-4-(2-fluorophenoxy)butanenitrile
CID 82137622
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
(2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile
CID 28700976
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile
CID 43802548

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)pent-4-enenitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)pent-4-enenitrile (CID 70583217) is 2-(1,3-benzodioxol-5-yl)pent-4-enenitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)pent-4-enenitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)pent-4-enenitrile is C=CCC(C#N)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)pent-4-enenitrile?
The InChIKey is HXNMPQQPUISZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-2-3-10(7-13)9-4-5-11-12(6-9)15-8-14-11/h2,4-6,10H,1,3,8H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)pent-4-enenitrile?
2-(1,3-benzodioxol-5-yl)pent-4-enenitrile has a molecular weight of 201.22 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)pent-4-enenitrile is sourced from PubChem (CID 70583217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).