[2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate

C9H11NO4 — CID 10976425

IUPAC[2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate
SMILESCC(=O)OCC(=CC#N)COC(C)=O
InChIInChI=1S/C9H11NO4/c1-7(11)13-5-9(3-4-10)6-14-8(2)12/h3H,5-6H2,1-2H3
InChIKeyLTFGGMSTCUOUTQ-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.56
Rot. Bonds4

About [2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate

[2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate (PubChem CID 10976425) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate
PubChem CID10976425
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name[2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate
SMILESCC(=O)OCC(=CC#N)COC(C)=O
InChIInChI=1S/C9H11NO4/c1-7(11)13-5-9(3-4-10)6-14-8(2)12/h3H,5-6H2,1-2H3
InChIKeyLTFGGMSTCUOUTQ-UHFFFAOYSA-N
XLogP0.56
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-fluoro-2-(trimethylsilylmethyl)prop-2-enyl] acetate
CID 15421012
[(Z)-4,5-dicyanopent-4-enyl] acetate
CID 101471670
1-cyanoprop-1-en-2-yl acetate
CID 71379266
[2-(acetyloxymethyl)-4-oxohex-2-enyl] acetate
CID 11195522
(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
[2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate
CID 89130039
[(E)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 15254391
(2-cyano-3-ethoxyprop-2-enyl) acetate
CID 154136736
2-oxopropyl acetate;bis(vanadium)
CID 175077929
methanol;2-oxopropyl acetate
CID 174729097
acetonitrile;ethyl acetate
CID 158437642
bis(acetonitrile);ethyl acetate
CID 87902691

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate (CID 10976425) is [2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate is CC(=O)OCC(=CC#N)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate?
The InChIKey is LTFGGMSTCUOUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-7(11)13-5-9(3-4-10)6-14-8(2)12/h3H,5-6H2,1-2H3.
What are the key properties of [2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate?
[2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate has a molecular weight of 197.19 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate is sourced from PubChem (CID 10976425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).