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

C13H12N2O6 — CID 871445

IUPAC2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl propanoate
SMILESCCC(=O)OCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C13H12N2O6/c1-2-11(16)21-6-5-14-12(17)9-4-3-8(15(19)20)7-10(9)13(14)18/h3-4,7H,2,5-6H2,1H3
InChIKeyHORVQOMOHYPQFC-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.14
Rot. Bonds5

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

2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl propanoate (PubChem CID 871445) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is 2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl propanoate.

Molecular Properties

Compound Name2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl propanoate
PubChem CID871445
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl propanoate
SMILESCCC(=O)OCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C13H12N2O6/c1-2-11(16)21-6-5-14-12(17)9-4-3-8(15(19)20)7-10(9)13(14)18/h3-4,7H,2,5-6H2,1H3
InChIKeyHORVQOMOHYPQFC-UHFFFAOYSA-N
XLogP1.14
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.14
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 propanoate?
The IUPAC name of 2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl propanoate (CID 871445) is 2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl propanoate.
What is the SMILES notation for 2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl propanoate?
The canonical SMILES for 2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl propanoate is CCC(=O)OCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl propanoate?
The InChIKey is HORVQOMOHYPQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-2-11(16)21-6-5-14-12(17)9-4-3-8(15(19)20)7-10(9)13(14)18/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl propanoate?
2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl propanoate has a molecular weight of 292.25 g/mol, XLogP of 1.14, 5 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 propanoate is sourced from PubChem (CID 871445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).