sodium (1E,8aS,8bR)-1-ethylidene-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate

C13H14NNaO3 — CID 59922987

IUPACsodium (1E,8aS,8bR)-1-ethylidene-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate
SMILESC/C=C1/C(=O)N2C(C(=O)[O-])=C3CCCC[C@@H]3[C@H]12.[Na+]
InChIInChI=1S/C13H15NO3.Na/c1-2-7-10-8-5-3-4-6-9(8)11(13(16)17)14(10)12(7)15;/h2,8,10H,3-6H2,1H3,(H,16,17);/q;+1/p-1/b7-2+;/t8-,10-;/m0./s1
InChIKeyYHNUIRDTHGTRAL-UMSKDSPTSA-M
MW255.25 g/mol
LogP-2.64
Rot. Bonds1

About sodium (1E,8aS,8bR)-1-ethylidene-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate

sodium (1E,8aS,8bR)-1-ethylidene-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate (PubChem CID 59922987) has the molecular formula C13H14NNaO3 and a molecular weight of 255.25 g/mol. Its IUPAC name is sodium (1E,8aS,8bR)-1-ethylidene-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate.

Molecular Properties

Compound Namesodium (1E,8aS,8bR)-1-ethylidene-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate
PubChem CID59922987
Molecular FormulaC13H14NNaO3
Molecular Weight255.25 g/mol
Exact Mass255.09
IUPAC Namesodium (1E,8aS,8bR)-1-ethylidene-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate
SMILESC/C=C1/C(=O)N2C(C(=O)[O-])=C3CCCC[C@@H]3[C@H]12.[Na+]
InChIInChI=1S/C13H15NO3.Na/c1-2-7-10-8-5-3-4-6-9(8)11(13(16)17)14(10)12(7)15;/h2,8,10H,3-6H2,1H3,(H,16,17);/q;+1/p-1/b7-2+;/t8-,10-;/m0./s1
InChIKeyYHNUIRDTHGTRAL-UMSKDSPTSA-M
XLogP-2.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-2.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (1E,8aS,8bR)-1-ethylidene-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate?
The IUPAC name of sodium (1E,8aS,8bR)-1-ethylidene-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate (CID 59922987) is sodium (1E,8aS,8bR)-1-ethylidene-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate.
What is the SMILES notation for sodium (1E,8aS,8bR)-1-ethylidene-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate?
The canonical SMILES for sodium (1E,8aS,8bR)-1-ethylidene-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate is C/C=C1/C(=O)N2C(C(=O)[O-])=C3CCCC[C@@H]3[C@H]12.[Na+].
What is the InChIKey of sodium (1E,8aS,8bR)-1-ethylidene-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate?
The InChIKey is YHNUIRDTHGTRAL-UMSKDSPTSA-M. The full InChI is InChI=1S/C13H15NO3.Na/c1-2-7-10-8-5-3-4-6-9(8)11(13(16)17)14(10)12(7)15;/h2,8,10H,3-6H2,1H3,(H,16,17);/q;+1/p-1/b7-2+;/t8-,10-;/m0./s1.
What are the key properties of sodium (1E,8aS,8bR)-1-ethylidene-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate?
sodium (1E,8aS,8bR)-1-ethylidene-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate has a molecular weight of 255.25 g/mol, XLogP of -2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1E,8aS,8bR)-1-ethylidene-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate is sourced from PubChem (CID 59922987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).