4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione

C17H10N4O5 — CID 30556121

IUPAC4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C17H10N4O5/c22-16-11-7-4-8-12(21(24)25)14(11)17(23)20(16)9-13-18-15(19-26-13)10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyRBABHQFKRPZFSX-UHFFFAOYSA-N
MW350.29 g/mol
LogP2.44
Rot. Bonds4

About 4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione

4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione (PubChem CID 30556121) has the molecular formula C17H10N4O5 and a molecular weight of 350.29 g/mol. Its IUPAC name is 4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione
PubChem CID30556121
Molecular FormulaC17H10N4O5
Molecular Weight350.29 g/mol
Exact Mass350.07
IUPAC Name4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C17H10N4O5/c22-16-11-7-4-8-12(21(24)25)14(11)17(23)20(16)9-13-18-15(19-26-13)10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyRBABHQFKRPZFSX-UHFFFAOYSA-N
XLogP2.44
TPSA119.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione (CID 30556121) is 4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1nc(-c2ccccc2)no1.
What is the InChIKey of 4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione?
The InChIKey is RBABHQFKRPZFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O5/c22-16-11-7-4-8-12(21(24)25)14(11)17(23)20(16)9-13-18-15(19-26-13)10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of 4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione?
4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione has a molecular weight of 350.29 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 30556121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).