prop-1-enyl 2-cyanoacetate

C6H7NO2 — CID 74600707

IUPACprop-1-enyl 2-cyanoacetate
SMILESCC=COC(=O)CC#N
InChIInChI=1S/C6H7NO2/c1-2-5-9-6(8)3-4-7/h2,5H,3H2,1H3
InChIKeyWCZIGGLAQMZAHP-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.98
Rot. Bonds2

About prop-1-enyl 2-cyanoacetate

prop-1-enyl 2-cyanoacetate (PubChem CID 74600707) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is prop-1-enyl 2-cyanoacetate.

Molecular Properties

Compound Nameprop-1-enyl 2-cyanoacetate
PubChem CID74600707
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Nameprop-1-enyl 2-cyanoacetate
SMILESCC=COC(=O)CC#N
InChIInChI=1S/C6H7NO2/c1-2-5-9-6(8)3-4-7/h2,5H,3H2,1H3
InChIKeyWCZIGGLAQMZAHP-UHFFFAOYSA-N
XLogP0.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.98
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-Cyanoethenyl acetate
CID 84309
[(E)-2-cyanoethenyl] acetate
CID 6537916
Vinyl cyanoacetate
CID 14228019
3-Cyanoprop-1-enyl acetate
CID 71435131
Wfqieopqncsfhd-hwkanzrosa-
CID 13139286
Wfqieopqncsfhd-hyxafxhysa-
CID 13139287
Acetic acid 3-cyano-propenyl ester
CID 21116005
3-Ethoxyprop-2-enyl 2-cyanoacetate
CID 87540093
Prop-1-enyl 2-cyano-2-methylpropanoate
CID 139826743
Prop-1-enyl 2-cyanopropanoate
CID 139826828
But-1-enyl 2-cyanoacetate
CID 141541826
[(E)-prop-1-enyl] 2-cyanoacetate
CID 173346711

Frequently Asked Questions

What is the IUPAC name of prop-1-enyl 2-cyanoacetate?
The IUPAC name of prop-1-enyl 2-cyanoacetate (CID 74600707) is prop-1-enyl 2-cyanoacetate.
What is the SMILES notation for prop-1-enyl 2-cyanoacetate?
The canonical SMILES for prop-1-enyl 2-cyanoacetate is CC=COC(=O)CC#N.
What is the InChIKey of prop-1-enyl 2-cyanoacetate?
The InChIKey is WCZIGGLAQMZAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-2-5-9-6(8)3-4-7/h2,5H,3H2,1H3.
What are the key properties of prop-1-enyl 2-cyanoacetate?
prop-1-enyl 2-cyanoacetate has a molecular weight of 125.13 g/mol, XLogP of 0.98, 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-cyanoacetate is sourced from PubChem (CID 74600707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).