(1,3-dioxoisoindol-2-yl) prop-2-enoate

C11H7NO4 — CID 23194993

IUPAC(1,3-dioxoisoindol-2-yl) prop-2-enoate
SMILESC=CC(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H7NO4/c1-2-9(13)16-12-10(14)7-5-3-4-6-8(7)11(12)15/h2-6H,1H2
InChIKeyYOVNLDXKLKJVIV-UHFFFAOYSA-N
MW217.18 g/mol
LogP0.93
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl) prop-2-enoate

(1,3-dioxoisoindol-2-yl) prop-2-enoate (PubChem CID 23194993) has the molecular formula C11H7NO4 and a molecular weight of 217.18 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) prop-2-enoate
PubChem CID23194993
Molecular FormulaC11H7NO4
Molecular Weight217.18 g/mol
Exact Mass217.04
IUPAC Name(1,3-dioxoisoindol-2-yl) prop-2-enoate
SMILESC=CC(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H7NO4/c1-2-9(13)16-12-10(14)7-5-3-4-6-8(7)11(12)15/h2-6H,1H2
InChIKeyYOVNLDXKLKJVIV-UHFFFAOYSA-N
XLogP0.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (1,3-dioxoisoindol-2-yl) prop-2-enoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) prop-2-enoate (CID 23194993) is (1,3-dioxoisoindol-2-yl) prop-2-enoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) prop-2-enoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) prop-2-enoate is C=CC(=O)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) prop-2-enoate?
The InChIKey is YOVNLDXKLKJVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO4/c1-2-9(13)16-12-10(14)7-5-3-4-6-8(7)11(12)15/h2-6H,1H2.
What are the key properties of (1,3-dioxoisoindol-2-yl) prop-2-enoate?
(1,3-dioxoisoindol-2-yl) prop-2-enoate has a molecular weight of 217.18 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) prop-2-enoate is sourced from PubChem (CID 23194993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).