ethyl (E)-2-cyano-3-phenylbut-2-enoate

C13H13NO2 — CID 688202

IUPACethyl (E)-2-cyano-3-phenylbut-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\C)c1ccccc1
InChIInChI=1S/C13H13NO2/c1-3-16-13(15)12(9-14)10(2)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/b12-10+
InChIKeyAJDOTEWSLNGINB-ZRDIBKRKSA-N
MW215.25 g/mol
LogP2.55
Rot. Bonds3

About ethyl (E)-2-cyano-3-phenylbut-2-enoate

ethyl (E)-2-cyano-3-phenylbut-2-enoate (PubChem CID 688202) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-phenylbut-2-enoate
PubChem CID688202
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Nameethyl (E)-2-cyano-3-phenylbut-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\C)c1ccccc1
InChIInChI=1S/C13H13NO2/c1-3-16-13(15)12(9-14)10(2)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/b12-10+
InChIKeyAJDOTEWSLNGINB-ZRDIBKRKSA-N
XLogP2.55
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Octocrylene
CID 22571
Cinnamyl Acetate
CID 5282110
Methyl Cinnamate
CID 637520
Etocrylene
CID 243274
Ethyl Cinnamate
CID 637758
Cinnamyl isobutyrate
CID 5355851
Allyl Cinnamate
CID 641423
Isobutyl Cinnamate
CID 778574
Cinnamyl propionate
CID 5355850
Propyl Cinnamate
CID 5270647
Isopropyl Cinnamate
CID 5273464
Butyl Cinnamate
CID 5273465

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-phenylbut-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-phenylbut-2-enoate (CID 688202) is ethyl (E)-2-cyano-3-phenylbut-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-phenylbut-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-phenylbut-2-enoate is CCOC(=O)/C(C#N)=C(\C)c1ccccc1.
What is the InChIKey of ethyl (E)-2-cyano-3-phenylbut-2-enoate?
The InChIKey is AJDOTEWSLNGINB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H13NO2/c1-3-16-13(15)12(9-14)10(2)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/b12-10+.
What are the key properties of ethyl (E)-2-cyano-3-phenylbut-2-enoate?
ethyl (E)-2-cyano-3-phenylbut-2-enoate has a molecular weight of 215.25 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-phenylbut-2-enoate is sourced from PubChem (CID 688202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).