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)C2=CC=CC=C2C1=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
LogP1.10
Rot. Bonds4

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)C2=CC=CC=C2C1=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
XLogP1.10
TPSA72.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity418

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.10
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'}

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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)C2=CC=CC=C2C1=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 1.10, 4 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).