methyl 6-iodo-4-(methoxymethoxy)-1,3-benzodioxole-5-carboxylate

C11H11IO6 — CID 24886180

IUPACmethyl 6-iodo-4-(methoxymethoxy)-1,3-benzodioxole-5-carboxylate
SMILESCOCOc1c2c(cc(I)c1C(=O)OC)OCO2
InChIInChI=1S/C11H11IO6/c1-14-4-17-10-8(11(13)15-2)6(12)3-7-9(10)18-5-16-7/h3H,4-5H2,1-2H3
InChIKeyKOTGFAXNWNPASZ-UHFFFAOYSA-N
MW366.11 g/mol
LogP1.79
Rot. Bonds4

About methyl 6-iodo-4-(methoxymethoxy)-1,3-benzodioxole-5-carboxylate

methyl 6-iodo-4-(methoxymethoxy)-1,3-benzodioxole-5-carboxylate (PubChem CID 24886180) has the molecular formula C11H11IO6 and a molecular weight of 366.11 g/mol. Its IUPAC name is methyl 6-iodo-4-(methoxymethoxy)-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-iodo-4-(methoxymethoxy)-1,3-benzodioxole-5-carboxylate
PubChem CID24886180
Molecular FormulaC11H11IO6
Molecular Weight366.11 g/mol
Exact Mass365.96
IUPAC Namemethyl 6-iodo-4-(methoxymethoxy)-1,3-benzodioxole-5-carboxylate
SMILESCOCOc1c2c(cc(I)c1C(=O)OC)OCO2
InChIInChI=1S/C11H11IO6/c1-14-4-17-10-8(11(13)15-2)6(12)3-7-9(10)18-5-16-7/h3H,4-5H2,1-2H3
InChIKeyKOTGFAXNWNPASZ-UHFFFAOYSA-N
XLogP1.79
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.11
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-iodo-4-(methoxymethoxy)-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6-iodo-4-(methoxymethoxy)-1,3-benzodioxole-5-carboxylate (CID 24886180) is methyl 6-iodo-4-(methoxymethoxy)-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6-iodo-4-(methoxymethoxy)-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6-iodo-4-(methoxymethoxy)-1,3-benzodioxole-5-carboxylate is COCOc1c2c(cc(I)c1C(=O)OC)OCO2.
What is the InChIKey of methyl 6-iodo-4-(methoxymethoxy)-1,3-benzodioxole-5-carboxylate?
The InChIKey is KOTGFAXNWNPASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO6/c1-14-4-17-10-8(11(13)15-2)6(12)3-7-9(10)18-5-16-7/h3H,4-5H2,1-2H3.
What are the key properties of methyl 6-iodo-4-(methoxymethoxy)-1,3-benzodioxole-5-carboxylate?
methyl 6-iodo-4-(methoxymethoxy)-1,3-benzodioxole-5-carboxylate has a molecular weight of 366.11 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-iodo-4-(methoxymethoxy)-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 24886180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).