3-(2-but-3-enoxyethoxy)benzonitrile

C13H15NO2 — CID 43289826

IUPAC3-(2-but-3-enoxyethoxy)benzonitrile
SMILESC=CCCOCCOc1cccc(C#N)c1
InChIInChI=1S/C13H15NO2/c1-2-3-7-15-8-9-16-13-6-4-5-12(10-13)11-14/h2,4-6,10H,1,3,7-9H2
InChIKeyZYMIFAUOPJIKGH-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.53
Rot. Bonds7

About 3-(2-but-3-enoxyethoxy)benzonitrile

3-(2-but-3-enoxyethoxy)benzonitrile (PubChem CID 43289826) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(2-but-3-enoxyethoxy)benzonitrile.

Molecular Properties

Compound Name3-(2-but-3-enoxyethoxy)benzonitrile
PubChem CID43289826
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(2-but-3-enoxyethoxy)benzonitrile
SMILESC=CCCOCCOc1cccc(C#N)c1
InChIInChI=1S/C13H15NO2/c1-2-3-7-15-8-9-16-13-6-4-5-12(10-13)11-14/h2,4-6,10H,1,3,7-9H2
InChIKeyZYMIFAUOPJIKGH-UHFFFAOYSA-N
XLogP2.53
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethenoxyethoxy)benzonitrile
CID 66734813
3-[2-(3-methylbutoxy)ethoxy]benzonitrile
CID 43289461
3-[2-(4-methylpentoxy)ethoxy]benzonitrile
CID 43289724
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[2-(cyclohexylmethoxy)ethoxy]benzonitrile
CID 62381700
3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile
CID 43289452
2-(3-but-3-enoxyphenyl)acetonitrile
CID 70597705
2-[2-(3-cyanophenoxy)ethoxy]benzonitrile
CID 43289478
3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile
CID 43289571
3-(6-bromohexoxy)benzonitrile
CID 13450889

Frequently Asked Questions

What is the IUPAC name of 3-(2-but-3-enoxyethoxy)benzonitrile?
The IUPAC name of 3-(2-but-3-enoxyethoxy)benzonitrile (CID 43289826) is 3-(2-but-3-enoxyethoxy)benzonitrile.
What is the SMILES notation for 3-(2-but-3-enoxyethoxy)benzonitrile?
The canonical SMILES for 3-(2-but-3-enoxyethoxy)benzonitrile is C=CCCOCCOc1cccc(C#N)c1.
What is the InChIKey of 3-(2-but-3-enoxyethoxy)benzonitrile?
The InChIKey is ZYMIFAUOPJIKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-3-7-15-8-9-16-13-6-4-5-12(10-13)11-14/h2,4-6,10H,1,3,7-9H2.
What are the key properties of 3-(2-but-3-enoxyethoxy)benzonitrile?
3-(2-but-3-enoxyethoxy)benzonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-but-3-enoxyethoxy)benzonitrile is sourced from PubChem (CID 43289826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).