ethyl (Z)-2-anilinobut-2-enoate

C12H15NO2 — CID 19993772

IUPACethyl (Z)-2-anilinobut-2-enoate
SMILESC/C=C(\Nc1ccccc1)C(=O)OCC
InChIInChI=1S/C12H15NO2/c1-3-11(12(14)15-4-2)13-10-8-6-5-7-9-10/h3,5-9,13H,4H2,1-2H3/b11-3-
InChIKeyZPFLGBGIPWVVJD-JYOAFUTRSA-N
MW205.26 g/mol
LogP2.57
Rot. Bonds4

About ethyl (Z)-2-anilinobut-2-enoate

ethyl (Z)-2-anilinobut-2-enoate (PubChem CID 19993772) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is ethyl (Z)-2-anilinobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-anilinobut-2-enoate
PubChem CID19993772
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nameethyl (Z)-2-anilinobut-2-enoate
SMILESC/C=C(\Nc1ccccc1)C(=O)OCC
InChIInChI=1S/C12H15NO2/c1-3-11(12(14)15-4-2)13-10-8-6-5-7-9-10/h3,5-9,13H,4H2,1-2H3/b11-3-
InChIKeyZPFLGBGIPWVVJD-JYOAFUTRSA-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 (Z)-2-anilinobut-2-enoate?
The IUPAC name of ethyl (Z)-2-anilinobut-2-enoate (CID 19993772) is ethyl (Z)-2-anilinobut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-anilinobut-2-enoate?
The canonical SMILES for ethyl (Z)-2-anilinobut-2-enoate is C/C=C(\Nc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-anilinobut-2-enoate?
The InChIKey is ZPFLGBGIPWVVJD-JYOAFUTRSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-11(12(14)15-4-2)13-10-8-6-5-7-9-10/h3,5-9,13H,4H2,1-2H3/b11-3-.
What are the key properties of ethyl (Z)-2-anilinobut-2-enoate?
ethyl (Z)-2-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 (Z)-2-anilinobut-2-enoate is sourced from PubChem (CID 19993772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).