methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate

C13H11NO5 — CID 820208

IUPACmethyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11NO5/c1-18-7-10(13(17)19-2)14-11(15)8-5-3-4-6-9(8)12(14)16/h3-7H,1-2H3/b10-7-
InChIKeySXSCCUJVAHQRHP-YFHOEESVSA-N
MW261.23 g/mol
LogP0.94
Rot. Bonds3

About methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate

methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate (PubChem CID 820208) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate
PubChem CID820208
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Namemethyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11NO5/c1-18-7-10(13(17)19-2)14-11(15)8-5-3-4-6-9(8)12(14)16/h3-7H,1-2H3/b10-7-
InChIKeySXSCCUJVAHQRHP-YFHOEESVSA-N
XLogP0.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-2-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trimethyl-5-oxofuran-2-yl)oxyprop-2-enoate
CID 132545263
methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
CID 10759784
methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
CID 10643065
methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[1-(5-oxo-2H-furan-4-yl)ethoxy]prop-2-enoate
CID 11792644
ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 102164376
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
methyl (Z)-3-(1,3-dioxoisoindol-2-yl)-2-formylprop-2-enoate
CID 139036666
trimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate
CID 10992758
methyl 3-methoxy-2-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]prop-2-enoate
CID 67826724
methyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate
CID 102396775
methyl (1,3-dioxoisoindol-2-yl)sulfanylformate
CID 13367326
dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate
CID 177388109

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate (CID 820208) is methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate?
The InChIKey is SXSCCUJVAHQRHP-YFHOEESVSA-N. The full InChI is InChI=1S/C13H11NO5/c1-18-7-10(13(17)19-2)14-11(15)8-5-3-4-6-9(8)12(14)16/h3-7H,1-2H3/b10-7-.
What are the key properties of methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate?
methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate has a molecular weight of 261.23 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate is sourced from PubChem (CID 820208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).