5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione

C14H13N3O5 — CID 2706931

IUPAC5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCCC1
InChIInChI=1S/C14H13N3O5/c18-12(15-5-1-2-6-15)8-16-13(19)10-4-3-9(17(21)22)7-11(10)14(16)20/h3-4,7H,1-2,5-6,8H2
InChIKeyZDGKQBCZYIMAQY-UHFFFAOYSA-N
MW303.27 g/mol
LogP0.81
Rot. Bonds3

About 5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione

5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione (PubChem CID 2706931) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
PubChem CID2706931
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCCC1
InChIInChI=1S/C14H13N3O5/c18-12(15-5-1-2-6-15)8-16-13(19)10-4-3-9(17(21)22)7-11(10)14(16)20/h3-4,7H,1-2,5-6,8H2
InChIKeyZDGKQBCZYIMAQY-UHFFFAOYSA-N
XLogP0.81
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 50.81
H-Bond Donors ≤ 50
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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Related Compounds

5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione
CID 108543719
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108569648
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 9490977
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate
CID 108569641
2-[2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108536816
2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 27999922
2-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108934965
5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 113201440
2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide
CID 108932792
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2346726

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione?
The IUPAC name of 5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione (CID 2706931) is 5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione?
The canonical SMILES for 5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCCC1.
What is the InChIKey of 5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione?
The InChIKey is ZDGKQBCZYIMAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c18-12(15-5-1-2-6-15)8-16-13(19)10-4-3-9(17(21)22)7-11(10)14(16)20/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione?
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione has a molecular weight of 303.27 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione is sourced from PubChem (CID 2706931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).