6-tert-butyl-4-chloro-2-benzofuran-1,3-dione

C12H11ClO3 — CID 122488287

IUPAC6-tert-butyl-4-chloro-2-benzofuran-1,3-dione
SMILESCC(C)(C)c1cc(Cl)c2c(c1)C(=O)OC2=O
InChIInChI=1S/C12H11ClO3/c1-12(2,3)6-4-7-9(8(13)5-6)11(15)16-10(7)14/h4-5H,1-3H3
InChIKeyJQAMYYUXDAOCFE-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.95
Rot. Bonds

About 6-tert-butyl-4-chloro-2-benzofuran-1,3-dione

6-tert-butyl-4-chloro-2-benzofuran-1,3-dione (PubChem CID 122488287) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is 6-tert-butyl-4-chloro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name6-tert-butyl-4-chloro-2-benzofuran-1,3-dione
PubChem CID122488287
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Name6-tert-butyl-4-chloro-2-benzofuran-1,3-dione
SMILESCC(C)(C)c1cc(Cl)c2c(c1)C(=O)OC2=O
InChIInChI=1S/C12H11ClO3/c1-12(2,3)6-4-7-9(8(13)5-6)11(15)16-10(7)14/h4-5H,1-3H3
InChIKeyJQAMYYUXDAOCFE-UHFFFAOYSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-4-chloro-2-benzofuran-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-chloro-2-benzofuran-1,3-dione?
The IUPAC name of 6-tert-butyl-4-chloro-2-benzofuran-1,3-dione (CID 122488287) is 6-tert-butyl-4-chloro-2-benzofuran-1,3-dione.
What is the SMILES notation for 6-tert-butyl-4-chloro-2-benzofuran-1,3-dione?
The canonical SMILES for 6-tert-butyl-4-chloro-2-benzofuran-1,3-dione is CC(C)(C)c1cc(Cl)c2c(c1)C(=O)OC2=O.
What is the InChIKey of 6-tert-butyl-4-chloro-2-benzofuran-1,3-dione?
The InChIKey is JQAMYYUXDAOCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3/c1-12(2,3)6-4-7-9(8(13)5-6)11(15)16-10(7)14/h4-5H,1-3H3.
What are the key properties of 6-tert-butyl-4-chloro-2-benzofuran-1,3-dione?
6-tert-butyl-4-chloro-2-benzofuran-1,3-dione has a molecular weight of 238.67 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-chloro-2-benzofuran-1,3-dione is sourced from PubChem (CID 122488287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).