methyl (E)-4-(2,6-dimethylanilino)-4-oxobut-2-enoate

C13H15NO3 — CID 46881910

IUPACmethyl (E)-4-(2,6-dimethylanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C13H15NO3/c1-9-5-4-6-10(2)13(9)14-11(15)7-8-12(16)17-3/h4-8H,1-3H3,(H,14,15)/b8-7+
InChIKeyFYOMGRJFXLZDTA-BQYQJAHWSA-N
MW233.27 g/mol
LogP1.97
Rot. Bonds3

About methyl (E)-4-(2,6-dimethylanilino)-4-oxobut-2-enoate

methyl (E)-4-(2,6-dimethylanilino)-4-oxobut-2-enoate (PubChem CID 46881910) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl (E)-4-(2,6-dimethylanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2,6-dimethylanilino)-4-oxobut-2-enoate
PubChem CID46881910
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl (E)-4-(2,6-dimethylanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C13H15NO3/c1-9-5-4-6-10(2)13(9)14-11(15)7-8-12(16)17-3/h4-8H,1-3H3,(H,14,15)/b8-7+
InChIKeyFYOMGRJFXLZDTA-BQYQJAHWSA-N
XLogP1.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.97
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-(2,6-dimethylanilino)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(2,6-dimethylanilino)-4-oxobut-2-enoate (CID 46881910) is methyl (E)-4-(2,6-dimethylanilino)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(2,6-dimethylanilino)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(2,6-dimethylanilino)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)Nc1c(C)cccc1C.
What is the InChIKey of methyl (E)-4-(2,6-dimethylanilino)-4-oxobut-2-enoate?
The InChIKey is FYOMGRJFXLZDTA-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-5-4-6-10(2)13(9)14-11(15)7-8-12(16)17-3/h4-8H,1-3H3,(H,14,15)/b8-7+.
What are the key properties of methyl (E)-4-(2,6-dimethylanilino)-4-oxobut-2-enoate?
methyl (E)-4-(2,6-dimethylanilino)-4-oxobut-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2,6-dimethylanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 46881910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).