methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate

C9H5F2IO4 — CID 162609009

IUPACmethyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)c1cc(I)cc2c1OC(F)(F)O2
InChIInChI=1S/C9H5F2IO4/c1-14-8(13)5-2-4(12)3-6-7(5)16-9(10,11)15-6/h2-3H,1H3
InChIKeyHFKLGQBRWJJACZ-UHFFFAOYSA-N
MW342.04 g/mol
LogP2.40
Rot. Bonds1

About methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate

methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate (PubChem CID 162609009) has the molecular formula C9H5F2IO4 and a molecular weight of 342.04 g/mol. Its IUPAC name is methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate
PubChem CID162609009
Molecular FormulaC9H5F2IO4
Molecular Weight342.04 g/mol
Exact Mass341.92
IUPAC Namemethyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)c1cc(I)cc2c1OC(F)(F)O2
InChIInChI=1S/C9H5F2IO4/c1-14-8(13)5-2-4(12)3-6-7(5)16-9(10,11)15-6/h2-3H,1H3
InChIKeyHFKLGQBRWJJACZ-UHFFFAOYSA-N
XLogP2.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.04
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate 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 methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate?
The IUPAC name of methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate (CID 162609009) is methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate is COC(=O)c1cc(I)cc2c1OC(F)(F)O2.
What is the InChIKey of methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate?
The InChIKey is HFKLGQBRWJJACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2IO4/c1-14-8(13)5-2-4(12)3-6-7(5)16-9(10,11)15-6/h2-3H,1H3.
What are the key properties of methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate?
methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate has a molecular weight of 342.04 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 162609009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).