5-(4-nitrophenoxy)isoindole-1,3-dione

C14H8N2O5 — CID 867501

IUPAC5-(4-nitrophenoxy)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Oc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C14H8N2O5/c17-13-11-6-5-10(7-12(11)14(18)15-13)21-9-3-1-8(2-4-9)16(19)20/h1-7H,(H,15,17,18)
InChIKeySIYSZMYKSGLGCS-UHFFFAOYSA-N
MW284.23 g/mol
LogP2.27
Rot. Bonds3

About 5-(4-nitrophenoxy)isoindole-1,3-dione

5-(4-nitrophenoxy)isoindole-1,3-dione (PubChem CID 867501) has the molecular formula C14H8N2O5 and a molecular weight of 284.23 g/mol. Its IUPAC name is 5-(4-nitrophenoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-nitrophenoxy)isoindole-1,3-dione
PubChem CID867501
Molecular FormulaC14H8N2O5
Molecular Weight284.23 g/mol
Exact Mass284.04
IUPAC Name5-(4-nitrophenoxy)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Oc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C14H8N2O5/c17-13-11-6-5-10(7-12(11)14(18)15-13)21-9-3-1-8(2-4-9)16(19)20/h1-7H,(H,15,17,18)
InChIKeySIYSZMYKSGLGCS-UHFFFAOYSA-N
XLogP2.27
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
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-(4-nitrophenoxy)isoindole-1,3-dione?
The IUPAC name of 5-(4-nitrophenoxy)isoindole-1,3-dione (CID 867501) is 5-(4-nitrophenoxy)isoindole-1,3-dione.
What is the SMILES notation for 5-(4-nitrophenoxy)isoindole-1,3-dione?
The canonical SMILES for 5-(4-nitrophenoxy)isoindole-1,3-dione is O=C1NC(=O)c2cc(Oc3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of 5-(4-nitrophenoxy)isoindole-1,3-dione?
The InChIKey is SIYSZMYKSGLGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O5/c17-13-11-6-5-10(7-12(11)14(18)15-13)21-9-3-1-8(2-4-9)16(19)20/h1-7H,(H,15,17,18).
What are the key properties of 5-(4-nitrophenoxy)isoindole-1,3-dione?
5-(4-nitrophenoxy)isoindole-1,3-dione has a molecular weight of 284.23 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenoxy)isoindole-1,3-dione is sourced from PubChem (CID 867501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).