methyl 2-iodo-1,3-dioxolane-2-carboxylate

C5H7IO4 — CID 146529890

IUPACmethyl 2-iodo-1,3-dioxolane-2-carboxylate
SMILESCOC(=O)C1(I)OCCO1
InChIInChI=1S/C5H7IO4/c1-8-4(7)5(6)9-2-3-10-5/h2-3H2,1H3
InChIKeyVYHBZXFONCUVSI-UHFFFAOYSA-N
MW258.01 g/mol
LogP0.29
Rot. Bonds1

About methyl 2-iodo-1,3-dioxolane-2-carboxylate

methyl 2-iodo-1,3-dioxolane-2-carboxylate (PubChem CID 146529890) has the molecular formula C5H7IO4 and a molecular weight of 258.01 g/mol. Its IUPAC name is methyl 2-iodo-1,3-dioxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-iodo-1,3-dioxolane-2-carboxylate
PubChem CID146529890
Molecular FormulaC5H7IO4
Molecular Weight258.01 g/mol
Exact Mass257.94
IUPAC Namemethyl 2-iodo-1,3-dioxolane-2-carboxylate
SMILESCOC(=O)C1(I)OCCO1
InChIInChI=1S/C5H7IO4/c1-8-4(7)5(6)9-2-3-10-5/h2-3H2,1H3
InChIKeyVYHBZXFONCUVSI-UHFFFAOYSA-N
XLogP0.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.01
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-methyloxirane-2-carboxylate
CID 5324667
methyl 2-methoxyoxolane-2-carboxylate
CID 86060658
dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
CID 71078652
dimethyl 1,4-dioxaspiro[4.5]dec-6-ene-9,9-dicarboxylate
CID 121003810
methyl 1-(difluoromethyl)cyclopentane-1-carboxylate
CID 130648445
(4-methoxycarbonyloxan-4-yl)azanium
CID 34178932
dimethyl (7Z)-6-methyl-3,6-dihydro-2H-1,4-dioxocine-5,5-dicarboxylate
CID 10824174
methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 75365645
methyl 1-hydroxycyclopropane-1-carboxylate
CID 2733178
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl (3S)-3-methoxyoxolane-3-carboxylate
CID 125113070
methyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 14595896

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-1,3-dioxolane-2-carboxylate?
The IUPAC name of methyl 2-iodo-1,3-dioxolane-2-carboxylate (CID 146529890) is methyl 2-iodo-1,3-dioxolane-2-carboxylate.
What is the SMILES notation for methyl 2-iodo-1,3-dioxolane-2-carboxylate?
The canonical SMILES for methyl 2-iodo-1,3-dioxolane-2-carboxylate is COC(=O)C1(I)OCCO1.
What is the InChIKey of methyl 2-iodo-1,3-dioxolane-2-carboxylate?
The InChIKey is VYHBZXFONCUVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IO4/c1-8-4(7)5(6)9-2-3-10-5/h2-3H2,1H3.
What are the key properties of methyl 2-iodo-1,3-dioxolane-2-carboxylate?
methyl 2-iodo-1,3-dioxolane-2-carboxylate has a molecular weight of 258.01 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-1,3-dioxolane-2-carboxylate is sourced from PubChem (CID 146529890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).