dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate

C16H14N2O7 — CID 177388109

IUPACdimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate
SMILESCOC(=O)/C=C(/NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)OC
InChIInChI=1S/C16H14N2O7/c1-24-13(20)7-11(16(23)25-2)17-12(19)8-18-14(21)9-5-3-4-6-10(9)15(18)22/h3-7H,8H2,1-2H3,(H,17,19)/b11-7+
InChIKeyHHIQHVSPHHXTFM-YRNVUSSQSA-N
MW346.30 g/mol
LogP-0.37
Rot. Bonds5

About dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate

dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate (PubChem CID 177388109) has the molecular formula C16H14N2O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate
PubChem CID177388109
Molecular FormulaC16H14N2O7
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Namedimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate
SMILESCOC(=O)/C=C(/NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)OC
InChIInChI=1S/C16H14N2O7/c1-24-13(20)7-11(16(23)25-2)17-12(19)8-18-14(21)9-5-3-4-6-10(9)15(18)22/h3-7H,8H2,1-2H3,(H,17,19)/b11-7+
InChIKeyHHIQHVSPHHXTFM-YRNVUSSQSA-N
XLogP-0.37
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid
CID 168566260
dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate
CID 168570018
methyl 2-[[2-[[2-[[2-[[2-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 101433212
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-ethylacetamide
CID 9017553
N-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 19188920
N-(2-acetamidoethyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110756132
2-(1,3-dioxoisoindol-2-yl)-N-[2-(methylamino)ethyl]acetamide;hydrochloride
CID 119502774
N-(2-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 973448
2-(1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 2787083
N-(2-amino-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 28867086
N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 7658806
ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate
CID 594911

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate (CID 177388109) is dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate is COC(=O)/C=C(/NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate?
The InChIKey is HHIQHVSPHHXTFM-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H14N2O7/c1-24-13(20)7-11(16(23)25-2)17-12(19)8-18-14(21)9-5-3-4-6-10(9)15(18)22/h3-7H,8H2,1-2H3,(H,17,19)/b11-7+.
What are the key properties of dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate?
dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate has a molecular weight of 346.30 g/mol, XLogP of -0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate is sourced from PubChem (CID 177388109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).