prop-1-enyl 2-cyanopropanoate

C7H9NO2 — CID 139826828

IUPACprop-1-enyl 2-cyanopropanoate
SMILESCC=COC(=O)C(C)C#N
InChIInChI=1S/C7H9NO2/c1-3-4-10-7(9)6(2)5-8/h3-4,6H,1-2H3
InChIKeyMJHQBLHSVXUVNM-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.22
Rot. Bonds2

About prop-1-enyl 2-cyanopropanoate

prop-1-enyl 2-cyanopropanoate (PubChem CID 139826828) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is prop-1-enyl 2-cyanopropanoate.

Molecular Properties

Compound Nameprop-1-enyl 2-cyanopropanoate
PubChem CID139826828
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Nameprop-1-enyl 2-cyanopropanoate
SMILESCC=COC(=O)C(C)C#N
InChIInChI=1S/C7H9NO2/c1-3-4-10-7(9)6(2)5-8/h3-4,6H,1-2H3
InChIKeyMJHQBLHSVXUVNM-UHFFFAOYSA-N
XLogP1.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze prop-1-enyl 2-cyanopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Cyanoprop-1-enyl acetate
CID 71435131
Acetic acid 3-cyano-propenyl ester
CID 21116005
2-Cyanoethenyl 2,2-dimethylpropanoate
CID 53690089
Prop-1-enyl 2-cyanoacetate
CID 74600707
Prop-2-enyl 2-cyanopropanoate
CID 88802165
[(Z)-2-cyanoprop-1-enyl] propanoate
CID 134462628
Ethenyl 2-cyanobut-3-enoate
CID 139614720
Prop-1-enyl 2-cyano-2-methylpropanoate
CID 139826743
Ethenyl 2-cyanopropanoate
CID 139826745
Ethyl 2-cyano-4-ethoxybut-3-enoate
CID 141507413
But-1-enyl 2-cyanoacetate
CID 141541826
Ethenyl propanoate;2-methylprop-2-enenitrile
CID 162159175

Frequently Asked Questions

What is the IUPAC name of prop-1-enyl 2-cyanopropanoate?
The IUPAC name of prop-1-enyl 2-cyanopropanoate (CID 139826828) is prop-1-enyl 2-cyanopropanoate.
What is the SMILES notation for prop-1-enyl 2-cyanopropanoate?
The canonical SMILES for prop-1-enyl 2-cyanopropanoate is CC=COC(=O)C(C)C#N.
What is the InChIKey of prop-1-enyl 2-cyanopropanoate?
The InChIKey is MJHQBLHSVXUVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-4-10-7(9)6(2)5-8/h3-4,6H,1-2H3.
What are the key properties of prop-1-enyl 2-cyanopropanoate?
prop-1-enyl 2-cyanopropanoate has a molecular weight of 139.15 g/mol, XLogP of 1.22, 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-cyanopropanoate is sourced from PubChem (CID 139826828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).