prop-2-enyl 2-cyanobutanoate

C8H11NO2 — CID 88802392

IUPACprop-2-enyl 2-cyanobutanoate
SMILESC=CCOC(=O)C(C#N)CC
InChIInChI=1S/C8H11NO2/c1-3-5-11-8(10)7(4-2)6-9/h3,7H,1,4-5H2,2H3
InChIKeyONFLGVWIYIIOPZ-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.27
Rot. Bonds4

About prop-2-enyl 2-cyanobutanoate

prop-2-enyl 2-cyanobutanoate (PubChem CID 88802392) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is prop-2-enyl 2-cyanobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-cyanobutanoate
PubChem CID88802392
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Nameprop-2-enyl 2-cyanobutanoate
SMILESC=CCOC(=O)C(C#N)CC
InChIInChI=1S/C8H11NO2/c1-3-5-11-8(10)7(4-2)6-9/h3,7H,1,4-5H2,2H3
InChIKeyONFLGVWIYIIOPZ-UHFFFAOYSA-N
XLogP1.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.27
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

Ethyl 2-cyanopent-4-enoate
CID 11194438
2-Cyano-butyl-acrylate
CID 54550688
Prop-2-en-1-yl 2-cyanohexanoate
CID 13806386
1-O-ethyl 4-O-prop-2-enyl (2S)-3-cyano-2-methylbutanedioate
CID 10105076
Prop-2-enyl 4-cyano-4-methylpentanoate
CID 21344082
2,3-Dicyanopropyl 2-methylprop-2-enoate
CID 21437059
1-O-ethyl 4-O-prop-2-enyl (2R)-3-cyano-2-methylbutanedioate
CID 45116936
1-Allyl 4-ethyl 2-cyano-3-methylsuccinate
CID 45116947
2-Cyanoprop-2-enyl 2-methylbutanoate
CID 59779595
Prop-2-enyl 4-cyanopentanoate
CID 59944072
Prop-2-enyl 1-cyanocyclopropane-1-carboxylate
CID 66735044
Prop-2-enyl 2-cyano-4-methylpentanoate
CID 87429626

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-cyanobutanoate?
The IUPAC name of prop-2-enyl 2-cyanobutanoate (CID 88802392) is prop-2-enyl 2-cyanobutanoate.
What is the SMILES notation for prop-2-enyl 2-cyanobutanoate?
The canonical SMILES for prop-2-enyl 2-cyanobutanoate is C=CCOC(=O)C(C#N)CC.
What is the InChIKey of prop-2-enyl 2-cyanobutanoate?
The InChIKey is ONFLGVWIYIIOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-5-11-8(10)7(4-2)6-9/h3,7H,1,4-5H2,2H3.
What are the key properties of prop-2-enyl 2-cyanobutanoate?
prop-2-enyl 2-cyanobutanoate has a molecular weight of 153.18 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-cyanobutanoate is sourced from PubChem (CID 88802392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).