ethyl (E)-3-anilinobut-2-enoate

C12H15NO2 — CID 735753

IUPACethyl (E)-3-anilinobut-2-enoate
SMILESCCOC(=O)/C=C(\C)Nc1ccccc1
InChIInChI=1S/C12H15NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3/b10-9+
InChIKeyNLGDIRPNWGZGLI-MDZDMXLPSA-N
MW205.26 g/mol
LogP2.57
Rot. Bonds4

About ethyl (E)-3-anilinobut-2-enoate

ethyl (E)-3-anilinobut-2-enoate (PubChem CID 735753) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is ethyl (E)-3-anilinobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-anilinobut-2-enoate
PubChem CID735753
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nameethyl (E)-3-anilinobut-2-enoate
SMILESCCOC(=O)/C=C(\C)Nc1ccccc1
InChIInChI=1S/C12H15NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3/b10-9+
InChIKeyNLGDIRPNWGZGLI-MDZDMXLPSA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-anilinobut-2-enoate?
The IUPAC name of ethyl (E)-3-anilinobut-2-enoate (CID 735753) is ethyl (E)-3-anilinobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-anilinobut-2-enoate?
The canonical SMILES for ethyl (E)-3-anilinobut-2-enoate is CCOC(=O)/C=C(\C)Nc1ccccc1.
What is the InChIKey of ethyl (E)-3-anilinobut-2-enoate?
The InChIKey is NLGDIRPNWGZGLI-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3/b10-9+.
What are the key properties of ethyl (E)-3-anilinobut-2-enoate?
ethyl (E)-3-anilinobut-2-enoate has a molecular weight of 205.26 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-anilinobut-2-enoate is sourced from PubChem (CID 735753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).