ethyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate

C13H14N2O2 — CID 5356373

IUPACethyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1ccc(C)cc1
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)11(8-14)9-15-12-6-4-10(2)5-7-12/h4-7,9,15H,3H2,1-2H3/b11-9-
InChIKeyKDMYZZUPYLVGAF-LUAWRHEFSA-N
MW230.27 g/mol
LogP2.38
Rot. Bonds4

About ethyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate

ethyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate (PubChem CID 5356373) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
PubChem CID5356373
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Nameethyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1ccc(C)cc1
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)11(8-14)9-15-12-6-4-10(2)5-7-12/h4-7,9,15H,3H2,1-2H3/b11-9-
InChIKeyKDMYZZUPYLVGAF-LUAWRHEFSA-N
XLogP2.38
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate (CID 5356373) is ethyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate is CCOC(=O)/C(C#N)=C\Nc1ccc(C)cc1.
What is the InChIKey of ethyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate?
The InChIKey is KDMYZZUPYLVGAF-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-17-13(16)11(8-14)9-15-12-6-4-10(2)5-7-12/h4-7,9,15H,3H2,1-2H3/b11-9-.
What are the key properties of ethyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate?
ethyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate has a molecular weight of 230.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate is sourced from PubChem (CID 5356373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).