prop-2-enyl 3-cyano-2-methylpropanoate

C8H11NO2 — CID 173307983

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

About prop-2-enyl 3-cyano-2-methylpropanoate

prop-2-enyl 3-cyano-2-methylpropanoate (PubChem CID 173307983) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is prop-2-enyl 3-cyano-2-methylpropanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-cyano-2-methylpropanoate
PubChem CID173307983
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Nameprop-2-enyl 3-cyano-2-methylpropanoate
SMILESC=CCOC(=O)C(C)CC#N
InChIInChI=1S/C8H11NO2/c1-3-6-11-8(10)7(2)4-5-9/h3,7H,1,4,6H2,2H3
InChIKeyCMRGZEDZADNSPA-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

methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
prop-2-enyl (2S)-3-amino-2-methylpropanoate
CID 59815575
prop-2-enyl 2-aminopropanoate
CID 91515395
prop-2-enyl 3-cyanobutanoate
CID 173307961
prop-2-enyl 2-cyanobutanoate
CID 88802392
ethane;propane;prop-2-enyl 2-methylpropanoate
CID 158123161
[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride
CID 10877479
CID 58877383
CID 58877383
prop-2-enyl N-(cyanomethyl)-N-[(2R)-1-hydroxypropan-2-yl]carbamate
CID 165344425
bis(prop-2-enyl) 2-hydroxypropanedioate
CID 14329928
prop-2-enyl 2-methyl-3-oxopentanoate
CID 11805176

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-cyano-2-methylpropanoate?
The IUPAC name of prop-2-enyl 3-cyano-2-methylpropanoate (CID 173307983) is prop-2-enyl 3-cyano-2-methylpropanoate.
What is the SMILES notation for prop-2-enyl 3-cyano-2-methylpropanoate?
The canonical SMILES for prop-2-enyl 3-cyano-2-methylpropanoate is C=CCOC(=O)C(C)CC#N.
What is the InChIKey of prop-2-enyl 3-cyano-2-methylpropanoate?
The InChIKey is CMRGZEDZADNSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-6-11-8(10)7(2)4-5-9/h3,7H,1,4,6H2,2H3.
What are the key properties of prop-2-enyl 3-cyano-2-methylpropanoate?
prop-2-enyl 3-cyano-2-methylpropanoate 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 3-cyano-2-methylpropanoate is sourced from PubChem (CID 173307983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).