ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

C14H16N2O2 — CID 668189

IUPACethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C14H16N2O2/c1-4-18-14(17)12(10-15)9-11-5-7-13(8-6-11)16(2)3/h5-9H,4H2,1-3H3/b12-9+
InChIKeyUWWFWHASAAPOLK-FMIVXFBMSA-N
MW244.29 g/mol
LogP2.22
Rot. Bonds4

About ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 668189) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID668189
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Nameethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C14H16N2O2/c1-4-18-14(17)12(10-15)9-11-5-7-13(8-6-11)16(2)3/h5-9H,4H2,1-3H3/b12-9+
InChIKeyUWWFWHASAAPOLK-FMIVXFBMSA-N
XLogP2.22
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 668189) is ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is UWWFWHASAAPOLK-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-4-18-14(17)12(10-15)9-11-5-7-13(8-6-11)16(2)3/h5-9H,4H2,1-3H3/b12-9+.
What are the key properties of ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 244.29 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 668189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).