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

C12H10N2O6 — CID 745302

IUPAC2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl acetate
SMILESCC(=O)OCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C12H10N2O6/c1-7(15)20-5-4-13-11(16)9-3-2-8(14(18)19)6-10(9)12(13)17/h2-3,6H,4-5H2,1H3
InChIKeySWPURVOSXQNNLH-UHFFFAOYSA-N
MW278.22 g/mol
LogP0.75
Rot. Bonds4

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

2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl acetate (PubChem CID 745302) has the molecular formula C12H10N2O6 and a molecular weight of 278.22 g/mol. Its IUPAC name is 2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl acetate.

Molecular Properties

Compound Name2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl acetate
PubChem CID745302
Molecular FormulaC12H10N2O6
Molecular Weight278.22 g/mol
Exact Mass278.05
IUPAC Name2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl acetate
SMILESCC(=O)OCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C12H10N2O6/c1-7(15)20-5-4-13-11(16)9-3-2-8(14(18)19)6-10(9)12(13)17/h2-3,6H,4-5H2,1H3
InChIKeySWPURVOSXQNNLH-UHFFFAOYSA-N
XLogP0.75
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 50.75
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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Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl acetate?
The IUPAC name of 2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl acetate (CID 745302) is 2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl acetate.
What is the SMILES notation for 2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl acetate?
The canonical SMILES for 2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl acetate is CC(=O)OCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl acetate?
The InChIKey is SWPURVOSXQNNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6/c1-7(15)20-5-4-13-11(16)9-3-2-8(14(18)19)6-10(9)12(13)17/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl acetate?
2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl acetate has a molecular weight of 278.22 g/mol, XLogP of 0.75, 4 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)ethyl acetate is sourced from PubChem (CID 745302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).