2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione

C17H14N2O5 — CID 11151533

IUPAC2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O5/c20-16-14-4-1-2-5-15(14)17(21)18(16)10-3-11-24-13-8-6-12(7-9-13)19(22)23/h1-2,4-9H,3,10-11H2
InChIKeyHDBIODONBGJTFS-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.66
Rot. Bonds6

About 2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione

2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione (PubChem CID 11151533) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
PubChem CID11151533
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O5/c20-16-14-4-1-2-5-15(14)17(21)18(16)10-3-11-24-13-8-6-12(7-9-13)19(22)23/h1-2,4-9H,3,10-11H2
InChIKeyHDBIODONBGJTFS-UHFFFAOYSA-N
XLogP2.66
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione (CID 11151533) is 2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione?
The InChIKey is HDBIODONBGJTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c20-16-14-4-1-2-5-15(14)17(21)18(16)10-3-11-24-13-8-6-12(7-9-13)19(22)23/h1-2,4-9H,3,10-11H2.
What are the key properties of 2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione?
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione has a molecular weight of 326.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione is sourced from PubChem (CID 11151533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).