ethyl (E)-2-cyano-3-(5-fluoro-2-methylanilino)prop-2-enoate

C13H13FN2O2 — CID 2728519

IUPACethyl (E)-2-cyano-3-(5-fluoro-2-methylanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc(F)ccc1C
InChIInChI=1S/C13H13FN2O2/c1-3-18-13(17)10(7-15)8-16-12-6-11(14)5-4-9(12)2/h4-6,8,16H,3H2,1-2H3/b10-8+
InChIKeyLUZPXQZTFCZTLE-CSKARUKUSA-N
MW248.26 g/mol
LogP2.52
Rot. Bonds4

About ethyl (E)-2-cyano-3-(5-fluoro-2-methylanilino)prop-2-enoate

ethyl (E)-2-cyano-3-(5-fluoro-2-methylanilino)prop-2-enoate (PubChem CID 2728519) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(5-fluoro-2-methylanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(5-fluoro-2-methylanilino)prop-2-enoate
PubChem CID2728519
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Nameethyl (E)-2-cyano-3-(5-fluoro-2-methylanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc(F)ccc1C
InChIInChI=1S/C13H13FN2O2/c1-3-18-13(17)10(7-15)8-16-12-6-11(14)5-4-9(12)2/h4-6,8,16H,3H2,1-2H3/b10-8+
InChIKeyLUZPXQZTFCZTLE-CSKARUKUSA-N
XLogP2.52
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.52
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(5-fluoro-2-methylanilino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(5-fluoro-2-methylanilino)prop-2-enoate (CID 2728519) is ethyl (E)-2-cyano-3-(5-fluoro-2-methylanilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(5-fluoro-2-methylanilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(5-fluoro-2-methylanilino)prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1cc(F)ccc1C.
What is the InChIKey of ethyl (E)-2-cyano-3-(5-fluoro-2-methylanilino)prop-2-enoate?
The InChIKey is LUZPXQZTFCZTLE-CSKARUKUSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-3-18-13(17)10(7-15)8-16-12-6-11(14)5-4-9(12)2/h4-6,8,16H,3H2,1-2H3/b10-8+.
What are the key properties of ethyl (E)-2-cyano-3-(5-fluoro-2-methylanilino)prop-2-enoate?
ethyl (E)-2-cyano-3-(5-fluoro-2-methylanilino)prop-2-enoate has a molecular weight of 248.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(5-fluoro-2-methylanilino)prop-2-enoate is sourced from PubChem (CID 2728519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).