methyl (E)-4-anilino-4-oxobut-2-enoate

C11H11NO3 — CID 5368832

IUPACmethyl (E)-4-anilino-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1ccccc1
InChIInChI=1S/C11H11NO3/c1-15-11(14)8-7-10(13)12-9-5-3-2-4-6-9/h2-8H,1H3,(H,12,13)/b8-7+
InChIKeyYKDPLKWAVZDAJU-BQYQJAHWSA-N
MW205.21 g/mol
LogP1.35
Rot. Bonds3

About methyl (E)-4-anilino-4-oxobut-2-enoate

methyl (E)-4-anilino-4-oxobut-2-enoate (PubChem CID 5368832) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl (E)-4-anilino-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-anilino-4-oxobut-2-enoate
PubChem CID5368832
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl (E)-4-anilino-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1ccccc1
InChIInChI=1S/C11H11NO3/c1-15-11(14)8-7-10(13)12-9-5-3-2-4-6-9/h2-8H,1H3,(H,12,13)/b8-7+
InChIKeyYKDPLKWAVZDAJU-BQYQJAHWSA-N
XLogP1.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.35
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 methyl (E)-4-anilino-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-anilino-4-oxobut-2-enoate (CID 5368832) is methyl (E)-4-anilino-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-anilino-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-anilino-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)Nc1ccccc1.
What is the InChIKey of methyl (E)-4-anilino-4-oxobut-2-enoate?
The InChIKey is YKDPLKWAVZDAJU-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H11NO3/c1-15-11(14)8-7-10(13)12-9-5-3-2-4-6-9/h2-8H,1H3,(H,12,13)/b8-7+.
What are the key properties of methyl (E)-4-anilino-4-oxobut-2-enoate?
methyl (E)-4-anilino-4-oxobut-2-enoate has a molecular weight of 205.21 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-anilino-4-oxobut-2-enoate is sourced from PubChem (CID 5368832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).