[(4S,7R)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-cyanoacetate

C11H8N2O5 — CID 59351967

IUPAC[(4S,7R)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-cyanoacetate
SMILESN#CCC(=O)ON1C(=O)C2C(C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C11H8N2O5/c12-4-3-7(14)18-13-10(15)8-5-1-2-6(17-5)9(8)11(13)16/h1-2,5-6,8-9H,3H2/t5-,6+,8?,9?
InChIKeySRJOYGPTTBXLHM-HDTMMBBLSA-N
MW248.19 g/mol
LogP-0.70
Rot. Bonds2

About [(4S,7R)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-cyanoacetate

[(4S,7R)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-cyanoacetate (PubChem CID 59351967) has the molecular formula C11H8N2O5 and a molecular weight of 248.19 g/mol. Its IUPAC name is [(4S,7R)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-cyanoacetate.

Molecular Properties

Compound Name[(4S,7R)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-cyanoacetate
PubChem CID59351967
Molecular FormulaC11H8N2O5
Molecular Weight248.19 g/mol
Exact Mass248.04
IUPAC Name[(4S,7R)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-cyanoacetate
SMILESN#CCC(=O)ON1C(=O)C2C(C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C11H8N2O5/c12-4-3-7(14)18-13-10(15)8-5-1-2-6(17-5)9(8)11(13)16/h1-2,5-6,8-9H,3H2/t5-,6+,8?,9?
InChIKeySRJOYGPTTBXLHM-HDTMMBBLSA-N
XLogP-0.70
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(4S,7R)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-cyanoacetate?
The IUPAC name of [(4S,7R)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-cyanoacetate (CID 59351967) is [(4S,7R)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-cyanoacetate.
What is the SMILES notation for [(4S,7R)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-cyanoacetate?
The canonical SMILES for [(4S,7R)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-cyanoacetate is N#CCC(=O)ON1C(=O)C2C(C1=O)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of [(4S,7R)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-cyanoacetate?
The InChIKey is SRJOYGPTTBXLHM-HDTMMBBLSA-N. The full InChI is InChI=1S/C11H8N2O5/c12-4-3-7(14)18-13-10(15)8-5-1-2-6(17-5)9(8)11(13)16/h1-2,5-6,8-9H,3H2/t5-,6+,8?,9?.
What are the key properties of [(4S,7R)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-cyanoacetate?
[(4S,7R)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-cyanoacetate has a molecular weight of 248.19 g/mol, XLogP of -0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7R)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 2-cyanoacetate is sourced from PubChem (CID 59351967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).