2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate

C10H5N2O6- — CID 3712827

IUPAC2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C([O-])CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C10H6N2O6/c13-8(14)4-11-9(15)6-2-1-5(12(17)18)3-7(6)10(11)16/h1-3H,4H2,(H,13,14)/p-1
InChIKeyIYUGAIHDSMCVCC-UHFFFAOYSA-M
MW249.16 g/mol
LogP-1.06
Rot. Bonds3

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

2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 3712827) has the molecular formula C10H5N2O6- and a molecular weight of 249.16 g/mol. Its IUPAC name is 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID3712827
Molecular FormulaC10H5N2O6-
Molecular Weight249.16 g/mol
Exact Mass249.02
IUPAC Name2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C([O-])CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C10H6N2O6/c13-8(14)4-11-9(15)6-2-1-5(12(17)18)3-7(6)10(11)16/h1-3H,4H2,(H,13,14)/p-1
InChIKeyIYUGAIHDSMCVCC-UHFFFAOYSA-M
XLogP-1.06
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 5-1.06
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

5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 27999930
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
(E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid
CID 62343912
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide
CID 108537343
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione
CID 15939488
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(2R)-pentan-2-yl]acetamide
CID 2706855

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 3712827) is 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is O=C([O-])CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is IYUGAIHDSMCVCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H6N2O6/c13-8(14)4-11-9(15)6-2-1-5(12(17)18)3-7(6)10(11)16/h1-3H,4H2,(H,13,14)/p-1.
What are the key properties of 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 249.16 g/mol, XLogP of -1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 3712827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).