sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C13H12NNaO4 — CID 19205516

IUPACsodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)[O-])N1C(=O)c2ccccc2C1=O.[Na+]
InChIInChI=1S/C13H13NO4.Na/c1-7(2)10(13(17)18)14-11(15)8-5-3-4-6-9(8)12(14)16;/h3-7,10H,1-2H3,(H,17,18);/q;+1/p-1
InChIKeyTYNAZGWBMJLURA-UHFFFAOYSA-M
MW269.23 g/mol
LogP-2.94
Rot. Bonds3

About sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 19205516) has the molecular formula C13H12NNaO4 and a molecular weight of 269.23 g/mol. Its IUPAC name is sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Namesodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID19205516
Molecular FormulaC13H12NNaO4
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Namesodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)[O-])N1C(=O)c2ccccc2C1=O.[Na+]
InChIInChI=1S/C13H13NO4.Na/c1-7(2)10(13(17)18)14-11(15)8-5-3-4-6-9(8)12(14)16;/h3-7,10H,1-2H3,(H,17,18);/q;+1/p-1
InChIKeyTYNAZGWBMJLURA-UHFFFAOYSA-M
XLogP-2.94
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 5-2.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
CID 70891240
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
tetrakis((2S)-2-(1,3-dioxoisoindol-2-yl)propanoate);bis(rhodium(2+))
CID 56647031
potassium 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19205374
N-(3,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 55345703
(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 1182064
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533902
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(2,4,6-trimethylphenyl)butanamide
CID 978736
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-methylbutanamide
CID 680589
[3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate
CID 140522504
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate
CID 6948636

Frequently Asked Questions

What is the IUPAC name of sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 19205516) is sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(C)C(C(=O)[O-])N1C(=O)c2ccccc2C1=O.[Na+].
What is the InChIKey of sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is TYNAZGWBMJLURA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO4.Na/c1-7(2)10(13(17)18)14-11(15)8-5-3-4-6-9(8)12(14)16;/h3-7,10H,1-2H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 269.23 g/mol, XLogP of -2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 19205516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).