5-nitro-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

C13H12N2O5 — CID 2867461

IUPAC5-nitro-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC1CCCO1
InChIInChI=1S/C13H12N2O5/c16-12-10-4-3-8(15(18)19)6-11(10)13(17)14(12)7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2
InChIKeyWMAWDLWRKZLWPA-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.37
Rot. Bonds3

About 5-nitro-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

5-nitro-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (PubChem CID 2867461) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 5-nitro-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-nitro-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
PubChem CID2867461
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name5-nitro-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC1CCCO1
InChIInChI=1S/C13H12N2O5/c16-12-10-4-3-8(15(18)19)6-11(10)13(17)14(12)7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2
InChIKeyWMAWDLWRKZLWPA-UHFFFAOYSA-N
XLogP1.37
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.37
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5-nitro-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (CID 2867461) is 5-nitro-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-nitro-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5-nitro-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC1CCCO1.
What is the InChIKey of 5-nitro-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is WMAWDLWRKZLWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c16-12-10-4-3-8(15(18)19)6-11(10)13(17)14(12)7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2.
What are the key properties of 5-nitro-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
5-nitro-2-(oxolan-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 276.25 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 2867461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).