ethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate

C11H13NO4 — CID 23628680

IUPACethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
SMILESCCOC(=O)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C11H13NO4/c1-2-16-11(15)12-9(13)7-5-3-4-6-8(7)10(12)14/h3-4,7-8H,2,5-6H2,1H3
InChIKeyPVDNTJAFZIVPOM-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.09
Rot. Bonds1

About ethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate

ethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate (PubChem CID 23628680) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is ethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
PubChem CID23628680
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Nameethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
SMILESCCOC(=O)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C11H13NO4/c1-2-16-11(15)12-9(13)7-5-3-4-6-8(7)10(12)14/h3-4,7-8H,2,5-6H2,1H3
InChIKeyPVDNTJAFZIVPOM-UHFFFAOYSA-N
XLogP1.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
The IUPAC name of ethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate (CID 23628680) is ethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate.
What is the SMILES notation for ethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
The canonical SMILES for ethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate is CCOC(=O)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of ethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
The InChIKey is PVDNTJAFZIVPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-2-16-11(15)12-9(13)7-5-3-4-6-8(7)10(12)14/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of ethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
ethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate has a molecular weight of 223.23 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate is sourced from PubChem (CID 23628680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).