ethyl 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)prop-2-enoate

C13H17NO4 — CID 118293173

IUPACethyl 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)prop-2-enoate
SMILESC=C(C(=O)OCC)C12CCCCC1C(=O)NC2=O
InChIInChI=1S/C13H17NO4/c1-3-18-11(16)8(2)13-7-5-4-6-9(13)10(15)14-12(13)17/h9H,2-7H2,1H3,(H,14,15,17)
InChIKeyKZDPVUBWCUPEAR-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.94
Rot. Bonds3

About ethyl 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)prop-2-enoate

ethyl 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)prop-2-enoate (PubChem CID 118293173) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)prop-2-enoate
PubChem CID118293173
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)prop-2-enoate
SMILESC=C(C(=O)OCC)C12CCCCC1C(=O)NC2=O
InChIInChI=1S/C13H17NO4/c1-3-18-11(16)8(2)13-7-5-4-6-9(13)10(15)14-12(13)17/h9H,2-7H2,1H3,(H,14,15,17)
InChIKeyKZDPVUBWCUPEAR-UHFFFAOYSA-N
XLogP0.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
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 ethyl 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)prop-2-enoate?
The IUPAC name of ethyl 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)prop-2-enoate (CID 118293173) is ethyl 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)prop-2-enoate is C=C(C(=O)OCC)C12CCCCC1C(=O)NC2=O.
What is the InChIKey of ethyl 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)prop-2-enoate?
The InChIKey is KZDPVUBWCUPEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-18-11(16)8(2)13-7-5-4-6-9(13)10(15)14-12(13)17/h9H,2-7H2,1H3,(H,14,15,17).
What are the key properties of ethyl 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)prop-2-enoate?
ethyl 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)prop-2-enoate has a molecular weight of 251.28 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)prop-2-enoate is sourced from PubChem (CID 118293173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).