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

C12H12INO4 — CID 14867928

IUPACdimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
SMILESCOC(=O)/C=C(\Nc1ccccc1I)C(=O)OC
InChIInChI=1S/C12H12INO4/c1-17-11(15)7-10(12(16)18-2)14-9-6-4-3-5-8(9)13/h3-7,14H,1-2H3/b10-7-
InChIKeyXTCUGJINHBIVKX-YFHOEESVSA-N
MW361.14 g/mol
LogP1.93
Rot. Bonds4

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

dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate (PubChem CID 14867928) has the molecular formula C12H12INO4 and a molecular weight of 361.14 g/mol. Its IUPAC name is dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
PubChem CID14867928
Molecular FormulaC12H12INO4
Molecular Weight361.14 g/mol
Exact Mass360.98
IUPAC Namedimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
SMILESCOC(=O)/C=C(\Nc1ccccc1I)C(=O)OC
InChIInChI=1S/C12H12INO4/c1-17-11(15)7-10(12(16)18-2)14-9-6-4-3-5-8(9)13/h3-7,14H,1-2H3/b10-7-
InChIKeyXTCUGJINHBIVKX-YFHOEESVSA-N
XLogP1.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.14
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-iodoanilino)but-2-enoate
CID 71340649
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl (E)-2-(2-sulfamoylanilino)but-2-enedioate
CID 13001549
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate
CID 168570158
dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate
CID 168567536
dimethyl (E)-2-[2-(methoxymethoxy)anilino]but-2-enedioate
CID 168570585
dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate
CID 168567590
dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate
CID 168567875
dimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate
CID 168569460
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate
CID 168566195

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate (CID 14867928) is dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate is COC(=O)/C=C(\Nc1ccccc1I)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate?
The InChIKey is XTCUGJINHBIVKX-YFHOEESVSA-N. The full InChI is InChI=1S/C12H12INO4/c1-17-11(15)7-10(12(16)18-2)14-9-6-4-3-5-8(9)13/h3-7,14H,1-2H3/b10-7-.
What are the key properties of dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate?
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate has a molecular weight of 361.14 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate is sourced from PubChem (CID 14867928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).