sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate

C11H7N2NaO6 — CID 24940940

IUPACsodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)[O-])N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.[Na+]
InChIInChI=1S/C11H8N2O6.Na/c1-5(11(16)17)12-9(14)7-3-2-6(13(18)19)4-8(7)10(12)15;/h2-5H,1H3,(H,16,17);/q;+1/p-1
InChIKeyOCGZNENDLYBHRD-UHFFFAOYSA-M
MW286.18 g/mol
LogP-3.67
Rot. Bonds3

About sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate

sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 24940940) has the molecular formula C11H7N2NaO6 and a molecular weight of 286.18 g/mol. Its IUPAC name is sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Namesodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID24940940
Molecular FormulaC11H7N2NaO6
Molecular Weight286.18 g/mol
Exact Mass286.02
IUPAC Namesodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)[O-])N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.[Na+]
InChIInChI=1S/C11H8N2O6.Na/c1-5(11(16)17)12-9(14)7-3-2-6(13(18)19)4-8(7)10(12)15;/h2-5H,1H3,(H,16,17);/q;+1/p-1
InChIKeyOCGZNENDLYBHRD-UHFFFAOYSA-M
XLogP-3.67
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 5-3.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

potassium 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19205374
tetrakis((2S)-2-(1,3-dioxoisoindol-2-yl)propanoate);bis(rhodium(2+))
CID 56647031
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559
2-benzhydryl-5-nitroisoindole-1,3-dione
CID 67652048
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)propanamide
CID 2939389
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
2-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 3604979
2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione
CID 57283145
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 108767409
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(2R)-pentan-2-yl]acetamide
CID 2706855
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918

Frequently Asked Questions

What is the IUPAC name of sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate (CID 24940940) is sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate is CC(C(=O)[O-])N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.[Na+].
What is the InChIKey of sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is OCGZNENDLYBHRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8N2O6.Na/c1-5(11(16)17)12-9(14)7-3-2-6(13(18)19)4-8(7)10(12)15;/h2-5H,1H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate?
sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 286.18 g/mol, XLogP of -3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 24940940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).