dimethyl (Z)-2-(2-cyanoanilino)but-2-enedioate

C13H12N2O4 — CID 12842189

IUPACdimethyl (Z)-2-(2-cyanoanilino)but-2-enedioate
SMILESCOC(=O)/C=C(\Nc1ccccc1C#N)C(=O)OC
InChIInChI=1S/C13H12N2O4/c1-18-12(16)7-11(13(17)19-2)15-10-6-4-3-5-9(10)8-14/h3-7,15H,1-2H3/b11-7-
InChIKeyFZJWOBBAYIJLNK-XFFZJAGNSA-N
MW260.25 g/mol
LogP1.20
Rot. Bonds4

About dimethyl (Z)-2-(2-cyanoanilino)but-2-enedioate

dimethyl (Z)-2-(2-cyanoanilino)but-2-enedioate (PubChem CID 12842189) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is dimethyl (Z)-2-(2-cyanoanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(2-cyanoanilino)but-2-enedioate
PubChem CID12842189
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Namedimethyl (Z)-2-(2-cyanoanilino)but-2-enedioate
SMILESCOC(=O)/C=C(\Nc1ccccc1C#N)C(=O)OC
InChIInChI=1S/C13H12N2O4/c1-18-12(16)7-11(13(17)19-2)15-10-6-4-3-5-9(10)8-14/h3-7,15H,1-2H3/b11-7-
InChIKeyFZJWOBBAYIJLNK-XFFZJAGNSA-N
XLogP1.20
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-cyanoanilino)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(2-cyanoanilino)but-2-enedioate (CID 12842189) is dimethyl (Z)-2-(2-cyanoanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(2-cyanoanilino)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(2-cyanoanilino)but-2-enedioate is COC(=O)/C=C(\Nc1ccccc1C#N)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-(2-cyanoanilino)but-2-enedioate?
The InChIKey is FZJWOBBAYIJLNK-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-18-12(16)7-11(13(17)19-2)15-10-6-4-3-5-9(10)8-14/h3-7,15H,1-2H3/b11-7-.
What are the key properties of dimethyl (Z)-2-(2-cyanoanilino)but-2-enedioate?
dimethyl (Z)-2-(2-cyanoanilino)but-2-enedioate has a molecular weight of 260.25 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(2-cyanoanilino)but-2-enedioate is sourced from PubChem (CID 12842189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).