ethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile

C11H15NO3 — CID 161344274

IUPACethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile
SMILESC=CC#N.C=CC(=O)OCC.C=CC=O
InChIInChI=1S/C5H8O2.C3H3N.C3H4O/c1-3-5(6)7-4-2;2*1-2-3-4/h3H,1,4H2,2H3;2H,1H2;2-3H,1H2
InChIKeyVNBZBKXXRNAOJV-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.80
Rot. Bonds3

About ethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile

ethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile (PubChem CID 161344274) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is ethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile.

Molecular Properties

Compound Nameethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile
PubChem CID161344274
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nameethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile
SMILESC=CC#N.C=CC(=O)OCC.C=CC=O
InChIInChI=1S/C5H8O2.C3H3N.C3H4O/c1-3-5(6)7-4-2;2*1-2-3-4/h3H,1,4H2,2H3;2H,1H2;2-3H,1H2
InChIKeyVNBZBKXXRNAOJV-UHFFFAOYSA-N
XLogP1.80
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethene;ethyl prop-2-enoate;urea
CID 22098038
chloroethene;ethene;ethyl prop-2-enoate
CID 86733401
butyl prop-2-enoate;formonitrile;prop-2-enenitrile
CID 174714541
decyl prop-2-enoate;prop-2-enenitrile
CID 18458407
ethyl prop-2-enoate;methylimino(oxo)methane
CID 160786021
2-hydroxyethyl prop-2-enoate;prop-2-enenitrile
CID 87740530
ethyl prop-2-enoate;methanesulfonic acid
CID 159762482
acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
CID 174936944

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile?
The IUPAC name of ethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile (CID 161344274) is ethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile.
What is the SMILES notation for ethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile?
The canonical SMILES for ethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile is C=CC#N.C=CC(=O)OCC.C=CC=O.
What is the InChIKey of ethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile?
The InChIKey is VNBZBKXXRNAOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C3H3N.C3H4O/c1-3-5(6)7-4-2;2*1-2-3-4/h3H,1,4H2,2H3;2H,1H2;2-3H,1H2.
What are the key properties of ethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile?
ethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile has a molecular weight of 209.24 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile is sourced from PubChem (CID 161344274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).