dimethyl (E)-2-(N-methylanilino)but-2-enedioate

C13H15NO4 — CID 6036521

IUPACdimethyl (E)-2-(N-methylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N(C)c1ccccc1
InChIInChI=1S/C13H15NO4/c1-14(10-7-5-4-6-8-10)11(13(16)18-3)9-12(15)17-2/h4-9H,1-3H3/b11-9+
InChIKeyMKZNTKZQCZRCQA-PKNBQFBNSA-N
MW249.27 g/mol
LogP1.35
Rot. Bonds4

About dimethyl (E)-2-(N-methylanilino)but-2-enedioate

dimethyl (E)-2-(N-methylanilino)but-2-enedioate (PubChem CID 6036521) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is dimethyl (E)-2-(N-methylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(N-methylanilino)but-2-enedioate
PubChem CID6036521
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namedimethyl (E)-2-(N-methylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N(C)c1ccccc1
InChIInChI=1S/C13H15NO4/c1-14(10-7-5-4-6-8-10)11(13(16)18-3)9-12(15)17-2/h4-9H,1-3H3/b11-9+
InChIKeyMKZNTKZQCZRCQA-PKNBQFBNSA-N
XLogP1.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl (E)-2-(N-methylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(N-methylanilino)but-2-enedioate (CID 6036521) is dimethyl (E)-2-(N-methylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(N-methylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(N-methylanilino)but-2-enedioate is COC(=O)/C=C(\C(=O)OC)N(C)c1ccccc1.
What is the InChIKey of dimethyl (E)-2-(N-methylanilino)but-2-enedioate?
The InChIKey is MKZNTKZQCZRCQA-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H15NO4/c1-14(10-7-5-4-6-8-10)11(13(16)18-3)9-12(15)17-2/h4-9H,1-3H3/b11-9+.
What are the key properties of dimethyl (E)-2-(N-methylanilino)but-2-enedioate?
dimethyl (E)-2-(N-methylanilino)but-2-enedioate has a molecular weight of 249.27 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(N-methylanilino)but-2-enedioate is sourced from PubChem (CID 6036521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).