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

C13H9NO5 — CID 139036666

IUPACmethyl (Z)-3-(1,3-dioxoisoindol-2-yl)-2-formylprop-2-enoate
SMILESCOC(=O)/C(C=O)=C\N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H9NO5/c1-19-13(18)8(7-15)6-14-11(16)9-4-2-3-5-10(9)12(14)17/h2-7H,1H3/b8-6-
InChIKeyOSKRSSACXKGWJK-VURMDHGXSA-N
MW259.22 g/mol
LogP0.54
Rot. Bonds3

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

methyl (Z)-3-(1,3-dioxoisoindol-2-yl)-2-formylprop-2-enoate (PubChem CID 139036666) has the molecular formula C13H9NO5 and a molecular weight of 259.22 g/mol. Its IUPAC name is methyl (Z)-3-(1,3-dioxoisoindol-2-yl)-2-formylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(1,3-dioxoisoindol-2-yl)-2-formylprop-2-enoate
PubChem CID139036666
Molecular FormulaC13H9NO5
Molecular Weight259.22 g/mol
Exact Mass259.05
IUPAC Namemethyl (Z)-3-(1,3-dioxoisoindol-2-yl)-2-formylprop-2-enoate
SMILESCOC(=O)/C(C=O)=C\N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H9NO5/c1-19-13(18)8(7-15)6-14-11(16)9-4-2-3-5-10(9)12(14)17/h2-7H,1H3/b8-6-
InChIKeyOSKRSSACXKGWJK-VURMDHGXSA-N
XLogP0.54
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate
CID 820208
methyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate
CID 102396775
methyl (E)-2-formyl-3-pyridin-2-ylprop-2-enoate
CID 173269721
methyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate
CID 177399962
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
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
methyl (E)-2-[(5-bromo-2,3-dioxoindol-1-yl)methyl]-3-phenylprop-2-enoate
CID 73350893
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
2-methoxy-2-oxoacetic acid;toluene
CID 159263355
methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
CID 170747823

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(1,3-dioxoisoindol-2-yl)-2-formylprop-2-enoate?
The IUPAC name of methyl (Z)-3-(1,3-dioxoisoindol-2-yl)-2-formylprop-2-enoate (CID 139036666) is methyl (Z)-3-(1,3-dioxoisoindol-2-yl)-2-formylprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(1,3-dioxoisoindol-2-yl)-2-formylprop-2-enoate?
The canonical SMILES for methyl (Z)-3-(1,3-dioxoisoindol-2-yl)-2-formylprop-2-enoate is COC(=O)/C(C=O)=C\N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (Z)-3-(1,3-dioxoisoindol-2-yl)-2-formylprop-2-enoate?
The InChIKey is OSKRSSACXKGWJK-VURMDHGXSA-N. The full InChI is InChI=1S/C13H9NO5/c1-19-13(18)8(7-15)6-14-11(16)9-4-2-3-5-10(9)12(14)17/h2-7H,1H3/b8-6-.
What are the key properties of methyl (Z)-3-(1,3-dioxoisoindol-2-yl)-2-formylprop-2-enoate?
methyl (Z)-3-(1,3-dioxoisoindol-2-yl)-2-formylprop-2-enoate has a molecular weight of 259.22 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(1,3-dioxoisoindol-2-yl)-2-formylprop-2-enoate is sourced from PubChem (CID 139036666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).