dimethyl (Z)-2-(4-methylanilino)but-2-enedioate

C13H15NO4 — CID 2905467

IUPACdimethyl (Z)-2-(4-methylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(\Nc1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C13H15NO4/c1-9-4-6-10(7-5-9)14-11(13(16)18-3)8-12(15)17-2/h4-8,14H,1-3H3/b11-8-
InChIKeyBVRMGOKVXZJIDD-FLIBITNWSA-N
MW249.27 g/mol
LogP1.64
Rot. Bonds4

About dimethyl (Z)-2-(4-methylanilino)but-2-enedioate

dimethyl (Z)-2-(4-methylanilino)but-2-enedioate (PubChem CID 2905467) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is dimethyl (Z)-2-(4-methylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(4-methylanilino)but-2-enedioate
PubChem CID2905467
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namedimethyl (Z)-2-(4-methylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(\Nc1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C13H15NO4/c1-9-4-6-10(7-5-9)14-11(13(16)18-3)8-12(15)17-2/h4-8,14H,1-3H3/b11-8-
InChIKeyBVRMGOKVXZJIDD-FLIBITNWSA-N
XLogP1.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
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 (Z)-2-(4-methylanilino)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(4-methylanilino)but-2-enedioate (CID 2905467) is dimethyl (Z)-2-(4-methylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(4-methylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(4-methylanilino)but-2-enedioate is COC(=O)/C=C(\Nc1ccc(C)cc1)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-(4-methylanilino)but-2-enedioate?
The InChIKey is BVRMGOKVXZJIDD-FLIBITNWSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9-4-6-10(7-5-9)14-11(13(16)18-3)8-12(15)17-2/h4-8,14H,1-3H3/b11-8-.
What are the key properties of dimethyl (Z)-2-(4-methylanilino)but-2-enedioate?
dimethyl (Z)-2-(4-methylanilino)but-2-enedioate has a molecular weight of 249.27 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(4-methylanilino)but-2-enedioate is sourced from PubChem (CID 2905467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).