5-(3-iodopropyl)-4-methyl-2-benzofuran-1,3-dione

C12H11IO3 — CID 121015456

IUPAC5-(3-iodopropyl)-4-methyl-2-benzofuran-1,3-dione
SMILESCc1c(CCCI)ccc2c1C(=O)OC2=O
InChIInChI=1S/C12H11IO3/c1-7-8(3-2-6-13)4-5-9-10(7)12(15)16-11(9)14/h4-5H,2-3,6H2,1H3
InChIKeyVZMFSCNDFWOGQG-UHFFFAOYSA-N
MW330.12 g/mol
LogP2.67
Rot. Bonds3

About 5-(3-iodopropyl)-4-methyl-2-benzofuran-1,3-dione

5-(3-iodopropyl)-4-methyl-2-benzofuran-1,3-dione (PubChem CID 121015456) has the molecular formula C12H11IO3 and a molecular weight of 330.12 g/mol. Its IUPAC name is 5-(3-iodopropyl)-4-methyl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(3-iodopropyl)-4-methyl-2-benzofuran-1,3-dione
PubChem CID121015456
Molecular FormulaC12H11IO3
Molecular Weight330.12 g/mol
Exact Mass329.98
IUPAC Name5-(3-iodopropyl)-4-methyl-2-benzofuran-1,3-dione
SMILESCc1c(CCCI)ccc2c1C(=O)OC2=O
InChIInChI=1S/C12H11IO3/c1-7-8(3-2-6-13)4-5-9-10(7)12(15)16-11(9)14/h4-5H,2-3,6H2,1H3
InChIKeyVZMFSCNDFWOGQG-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.12
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-iodopropyl)-4-methyl-2-benzofuran-1,3-dione?
The IUPAC name of 5-(3-iodopropyl)-4-methyl-2-benzofuran-1,3-dione (CID 121015456) is 5-(3-iodopropyl)-4-methyl-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(3-iodopropyl)-4-methyl-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(3-iodopropyl)-4-methyl-2-benzofuran-1,3-dione is Cc1c(CCCI)ccc2c1C(=O)OC2=O.
What is the InChIKey of 5-(3-iodopropyl)-4-methyl-2-benzofuran-1,3-dione?
The InChIKey is VZMFSCNDFWOGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IO3/c1-7-8(3-2-6-13)4-5-9-10(7)12(15)16-11(9)14/h4-5H,2-3,6H2,1H3.
What are the key properties of 5-(3-iodopropyl)-4-methyl-2-benzofuran-1,3-dione?
5-(3-iodopropyl)-4-methyl-2-benzofuran-1,3-dione has a molecular weight of 330.12 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-iodopropyl)-4-methyl-2-benzofuran-1,3-dione is sourced from PubChem (CID 121015456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).