5-iodo-2-(oxan-4-ylmethyl)isoindole-1,3-dione

C14H14INO3 — CID 79785699

IUPAC5-iodo-2-(oxan-4-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(I)cc2C(=O)N1CC1CCOCC1
InChIInChI=1S/C14H14INO3/c15-10-1-2-11-12(7-10)14(18)16(13(11)17)8-9-3-5-19-6-4-9/h1-2,7,9H,3-6,8H2
InChIKeyAGGXNUAXDDDNER-UHFFFAOYSA-N
MW371.17 g/mol
LogP2.31
Rot. Bonds2

About 5-iodo-2-(oxan-4-ylmethyl)isoindole-1,3-dione

5-iodo-2-(oxan-4-ylmethyl)isoindole-1,3-dione (PubChem CID 79785699) has the molecular formula C14H14INO3 and a molecular weight of 371.17 g/mol. Its IUPAC name is 5-iodo-2-(oxan-4-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-iodo-2-(oxan-4-ylmethyl)isoindole-1,3-dione
PubChem CID79785699
Molecular FormulaC14H14INO3
Molecular Weight371.17 g/mol
Exact Mass371.00
IUPAC Name5-iodo-2-(oxan-4-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(I)cc2C(=O)N1CC1CCOCC1
InChIInChI=1S/C14H14INO3/c15-10-1-2-11-12(7-10)14(18)16(13(11)17)8-9-3-5-19-6-4-9/h1-2,7,9H,3-6,8H2
InChIKeyAGGXNUAXDDDNER-UHFFFAOYSA-N
XLogP2.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.17
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(oxan-4-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5-iodo-2-(oxan-4-ylmethyl)isoindole-1,3-dione (CID 79785699) is 5-iodo-2-(oxan-4-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-iodo-2-(oxan-4-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5-iodo-2-(oxan-4-ylmethyl)isoindole-1,3-dione is O=C1c2ccc(I)cc2C(=O)N1CC1CCOCC1.
What is the InChIKey of 5-iodo-2-(oxan-4-ylmethyl)isoindole-1,3-dione?
The InChIKey is AGGXNUAXDDDNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INO3/c15-10-1-2-11-12(7-10)14(18)16(13(11)17)8-9-3-5-19-6-4-9/h1-2,7,9H,3-6,8H2.
What are the key properties of 5-iodo-2-(oxan-4-ylmethyl)isoindole-1,3-dione?
5-iodo-2-(oxan-4-ylmethyl)isoindole-1,3-dione has a molecular weight of 371.17 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(oxan-4-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 79785699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).