2-(cyanomethyl)prop-2-enyl ethyl carbonate

C8H11NO3 — CID 13350798

IUPAC2-(cyanomethyl)prop-2-enyl ethyl carbonate
SMILESC=C(CC#N)COC(=O)OCC
InChIInChI=1S/C8H11NO3/c1-3-11-8(10)12-6-7(2)4-5-9/h2-4,6H2,1H3
InChIKeyRIXVJQLROJAYLA-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.63
Rot. Bonds4

About 2-(cyanomethyl)prop-2-enyl ethyl carbonate

2-(cyanomethyl)prop-2-enyl ethyl carbonate (PubChem CID 13350798) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-(cyanomethyl)prop-2-enyl ethyl carbonate.

Molecular Properties

Compound Name2-(cyanomethyl)prop-2-enyl ethyl carbonate
PubChem CID13350798
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-(cyanomethyl)prop-2-enyl ethyl carbonate
SMILESC=C(CC#N)COC(=O)OCC
InChIInChI=1S/C8H11NO3/c1-3-11-8(10)12-6-7(2)4-5-9/h2-4,6H2,1H3
InChIKeyRIXVJQLROJAYLA-UHFFFAOYSA-N
XLogP1.63
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethoxycarbonyloxymethyl)prop-2-enyl ethyl carbonate
CID 10922384
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
ethyl 2-cyanoacetate;propanedinitrile
CID 175044548
CID 175796855
CID 175796855
magnesium;diethyl carbonate;hydride
CID 173249173
acetylene;diethyl carbonate
CID 87073597
(2-chloro-2-oxoethyl) ethyl carbonate
CID 90058161
diethyl carbonate;ethane-1,2-diol
CID 19764063
diethyl carbonate;N,N-dimethylmethanamine
CID 88502244
2-(4-chlorophenyl)prop-2-enyl ethyl carbonate
CID 102130678
ethyl 4-(2-cyanoacetyl)oxybutanoate
CID 87389703
ethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione
CID 134555767

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)prop-2-enyl ethyl carbonate?
The IUPAC name of 2-(cyanomethyl)prop-2-enyl ethyl carbonate (CID 13350798) is 2-(cyanomethyl)prop-2-enyl ethyl carbonate.
What is the SMILES notation for 2-(cyanomethyl)prop-2-enyl ethyl carbonate?
The canonical SMILES for 2-(cyanomethyl)prop-2-enyl ethyl carbonate is C=C(CC#N)COC(=O)OCC.
What is the InChIKey of 2-(cyanomethyl)prop-2-enyl ethyl carbonate?
The InChIKey is RIXVJQLROJAYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-11-8(10)12-6-7(2)4-5-9/h2-4,6H2,1H3.
What are the key properties of 2-(cyanomethyl)prop-2-enyl ethyl carbonate?
2-(cyanomethyl)prop-2-enyl ethyl carbonate has a molecular weight of 169.18 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)prop-2-enyl ethyl carbonate is sourced from PubChem (CID 13350798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).