prop-1-enyl 2-cyano-2-methylpropanoate

C8H11NO2 — CID 139826743

IUPACprop-1-enyl 2-cyano-2-methylpropanoate
SMILESCC=COC(=O)C(C)(C)C#N
InChIInChI=1S/C8H11NO2/c1-4-5-11-7(10)8(2,3)6-9/h4-5H,1-3H3
InChIKeyOLWDPSMJQQXONN-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.61
Rot. Bonds2

About prop-1-enyl 2-cyano-2-methylpropanoate

prop-1-enyl 2-cyano-2-methylpropanoate (PubChem CID 139826743) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is prop-1-enyl 2-cyano-2-methylpropanoate.

Molecular Properties

Compound Nameprop-1-enyl 2-cyano-2-methylpropanoate
PubChem CID139826743
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Nameprop-1-enyl 2-cyano-2-methylpropanoate
SMILESCC=COC(=O)C(C)(C)C#N
InChIInChI=1S/C8H11NO2/c1-4-5-11-7(10)8(2,3)6-9/h4-5H,1-3H3
InChIKeyOLWDPSMJQQXONN-UHFFFAOYSA-N
XLogP1.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2,2-Dicyanovinyl pivaloate
CID 15832786
Ethenyl acetate;2-methylprop-2-enenitrile
CID 19604773
2-Cyanoethenyl 2,2-dimethylpropanoate
CID 53690089
Prop-1-enyl 2-cyanoacetate
CID 74600707
[(Z)-1-ethoxyprop-1-en-2-yl] 2-cyanoacetate
CID 87540092
3-Ethoxyprop-2-enyl 2-cyanoacetate
CID 87540093
Ethenyl propanoate;prop-2-enenitrile
CID 88439846
Ethenyl acetate;2-methylprop-2-enenitrile;prop-2-enenitrile
CID 88764517
Prop-2-enyl 2-cyano-2-methylpropanoate
CID 88801818
[(Z)-2-cyanoprop-1-enyl] propanoate
CID 134462628
Ethenyl 2-cyano-2-methylpropanoate
CID 139826781
Prop-1-enyl 2-cyanopropanoate
CID 139826828

Frequently Asked Questions

What is the IUPAC name of prop-1-enyl 2-cyano-2-methylpropanoate?
The IUPAC name of prop-1-enyl 2-cyano-2-methylpropanoate (CID 139826743) is prop-1-enyl 2-cyano-2-methylpropanoate.
What is the SMILES notation for prop-1-enyl 2-cyano-2-methylpropanoate?
The canonical SMILES for prop-1-enyl 2-cyano-2-methylpropanoate is CC=COC(=O)C(C)(C)C#N.
What is the InChIKey of prop-1-enyl 2-cyano-2-methylpropanoate?
The InChIKey is OLWDPSMJQQXONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-4-5-11-7(10)8(2,3)6-9/h4-5H,1-3H3.
What are the key properties of prop-1-enyl 2-cyano-2-methylpropanoate?
prop-1-enyl 2-cyano-2-methylpropanoate has a molecular weight of 153.18 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-enyl 2-cyano-2-methylpropanoate is sourced from PubChem (CID 139826743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).