2-(2-methyl-1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate

C14H17NO4 — CID 141274739

IUPAC2-(2-methyl-1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCC12C=CCCC1C(=O)N(C)C2=O
InChIInChI=1S/C14H17NO4/c1-3-11(16)19-9-8-14-7-5-4-6-10(14)12(17)15(2)13(14)18/h3,5,7,10H,1,4,6,8-9H2,2H3
InChIKeyFZVUQNBALWVRRT-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.06
Rot. Bonds4

About 2-(2-methyl-1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate

2-(2-methyl-1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate (PubChem CID 141274739) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(2-methyl-1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate
PubChem CID141274739
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-(2-methyl-1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCC12C=CCCC1C(=O)N(C)C2=O
InChIInChI=1S/C14H17NO4/c1-3-11(16)19-9-8-14-7-5-4-6-10(14)12(17)15(2)13(14)18/h3,5,7,10H,1,4,6,8-9H2,2H3
InChIKeyFZVUQNBALWVRRT-UHFFFAOYSA-N
XLogP1.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 2-(2-methyl-1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate?
The IUPAC name of 2-(2-methyl-1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate (CID 141274739) is 2-(2-methyl-1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(2-methyl-1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate?
The canonical SMILES for 2-(2-methyl-1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate is C=CC(=O)OCCC12C=CCCC1C(=O)N(C)C2=O.
What is the InChIKey of 2-(2-methyl-1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate?
The InChIKey is FZVUQNBALWVRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-11(16)19-9-8-14-7-5-4-6-10(14)12(17)15(2)13(14)18/h3,5,7,10H,1,4,6,8-9H2,2H3.
What are the key properties of 2-(2-methyl-1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate?
2-(2-methyl-1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate has a molecular weight of 263.29 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate is sourced from PubChem (CID 141274739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).