2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid

C11H8N2O6 — CID 2770878

IUPAC2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C11H8N2O6/c1-5(11(16)17)12-9(14)6-3-2-4-7(13(18)19)8(6)10(12)15/h2-5H,1H3,(H,16,17)
InChIKeyXQLVZKDDGLOAII-UHFFFAOYSA-N
MW264.19 g/mol
LogP0.66
Rot. Bonds3

About 2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid

2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid (PubChem CID 2770878) has the molecular formula C11H8N2O6 and a molecular weight of 264.19 g/mol. Its IUPAC name is 2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid
PubChem CID2770878
Molecular FormulaC11H8N2O6
Molecular Weight264.19 g/mol
Exact Mass264.04
IUPAC Name2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C11H8N2O6/c1-5(11(16)17)12-9(14)6-3-2-4-7(13(18)19)8(6)10(12)15/h2-5H,1H3,(H,16,17)
InChIKeyXQLVZKDDGLOAII-UHFFFAOYSA-N
XLogP0.66
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid?
The IUPAC name of 2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid (CID 2770878) is 2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid.
What is the SMILES notation for 2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid?
The canonical SMILES for 2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid is CC(C(=O)O)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid?
The InChIKey is XQLVZKDDGLOAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O6/c1-5(11(16)17)12-9(14)6-3-2-4-7(13(18)19)8(6)10(12)15/h2-5H,1H3,(H,16,17).
What are the key properties of 2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid?
2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid has a molecular weight of 264.19 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid is sourced from PubChem (CID 2770878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).