dimethyl 2-iodo-4-methoxybenzene-1,3-dicarboxylate

C11H11IO5 — CID 121221218

IUPACdimethyl 2-iodo-4-methoxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(OC)c(C(=O)OC)c1I
InChIInChI=1S/C11H11IO5/c1-15-7-5-4-6(10(13)16-2)9(12)8(7)11(14)17-3/h4-5H,1-3H3
InChIKeyUGYKROJBCDMCOL-UHFFFAOYSA-N
MW350.11 g/mol
LogP1.87
Rot. Bonds3

About dimethyl 2-iodo-4-methoxybenzene-1,3-dicarboxylate

dimethyl 2-iodo-4-methoxybenzene-1,3-dicarboxylate (PubChem CID 121221218) has the molecular formula C11H11IO5 and a molecular weight of 350.11 g/mol. Its IUPAC name is dimethyl 2-iodo-4-methoxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-iodo-4-methoxybenzene-1,3-dicarboxylate
PubChem CID121221218
Molecular FormulaC11H11IO5
Molecular Weight350.11 g/mol
Exact Mass349.97
IUPAC Namedimethyl 2-iodo-4-methoxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(OC)c(C(=O)OC)c1I
InChIInChI=1S/C11H11IO5/c1-15-7-5-4-6(10(13)16-2)9(12)8(7)11(14)17-3/h4-5H,1-3H3
InChIKeyUGYKROJBCDMCOL-UHFFFAOYSA-N
XLogP1.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.11
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3,4-dimethoxybenzene-1,2-dicarboxylate
CID 16637829
methyl 2,3-dihydroxy-4-methoxybenzoate
CID 11694090
methyl 3,6-dimethoxy-2-methylbenzoate
CID 10536412
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106
methyl 2-iodo-6-methoxybenzoate
CID 91882308
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
methyl 2-iodo-3-methoxy-5-methylbenzoate
CID 14138386
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
dimethyl 6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 10494700
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 3-amino-2-fluoro-4-methoxybenzoate
CID 84668671

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-iodo-4-methoxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-iodo-4-methoxybenzene-1,3-dicarboxylate (CID 121221218) is dimethyl 2-iodo-4-methoxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-iodo-4-methoxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-iodo-4-methoxybenzene-1,3-dicarboxylate is COC(=O)c1ccc(OC)c(C(=O)OC)c1I.
What is the InChIKey of dimethyl 2-iodo-4-methoxybenzene-1,3-dicarboxylate?
The InChIKey is UGYKROJBCDMCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO5/c1-15-7-5-4-6(10(13)16-2)9(12)8(7)11(14)17-3/h4-5H,1-3H3.
What are the key properties of dimethyl 2-iodo-4-methoxybenzene-1,3-dicarboxylate?
dimethyl 2-iodo-4-methoxybenzene-1,3-dicarboxylate has a molecular weight of 350.11 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-iodo-4-methoxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 121221218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).