methyl 3-iodo-2,5-dimethoxybenzoate

C10H11IO4 — CID 134648385

IUPACmethyl 3-iodo-2,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(I)c1OC
InChIInChI=1S/C10H11IO4/c1-13-6-4-7(10(12)15-3)9(14-2)8(11)5-6/h4-5H,1-3H3
InChIKeyPEFJCONGTFBTLE-UHFFFAOYSA-N
MW322.10 g/mol
LogP2.10
Rot. Bonds3

About methyl 3-iodo-2,5-dimethoxybenzoate

methyl 3-iodo-2,5-dimethoxybenzoate (PubChem CID 134648385) has the molecular formula C10H11IO4 and a molecular weight of 322.10 g/mol. Its IUPAC name is methyl 3-iodo-2,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-iodo-2,5-dimethoxybenzoate
PubChem CID134648385
Molecular FormulaC10H11IO4
Molecular Weight322.10 g/mol
Exact Mass321.97
IUPAC Namemethyl 3-iodo-2,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(I)c1OC
InChIInChI=1S/C10H11IO4/c1-13-6-4-7(10(12)15-3)9(14-2)8(11)5-6/h4-5H,1-3H3
InChIKeyPEFJCONGTFBTLE-UHFFFAOYSA-N
XLogP2.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.10
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate
CID 19598086
dimethyl 2-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate
CID 24782985
methyl 2-iodo-4-methoxy-6-methylbenzoate
CID 131351829
methyl 7-methoxy-2-oxo-1H-quinoline-5-carboxylate
CID 59398050
2-hydroxy-3-iodo-5-methoxybenzoic acid
CID 100583382
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
methyl 2,3,6-trimethoxypyridine-4-carboxylate
CID 130406819
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid
CID 100583431
methyl 3,5-dimethoxy-2-propanoylbenzoate
CID 6710788
methyl 3-fluoro-4-iodo-2-methoxybenzoate
CID 98041703

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-2,5-dimethoxybenzoate?
The IUPAC name of methyl 3-iodo-2,5-dimethoxybenzoate (CID 134648385) is methyl 3-iodo-2,5-dimethoxybenzoate.
What is the SMILES notation for methyl 3-iodo-2,5-dimethoxybenzoate?
The canonical SMILES for methyl 3-iodo-2,5-dimethoxybenzoate is COC(=O)c1cc(OC)cc(I)c1OC.
What is the InChIKey of methyl 3-iodo-2,5-dimethoxybenzoate?
The InChIKey is PEFJCONGTFBTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO4/c1-13-6-4-7(10(12)15-3)9(14-2)8(11)5-6/h4-5H,1-3H3.
What are the key properties of methyl 3-iodo-2,5-dimethoxybenzoate?
methyl 3-iodo-2,5-dimethoxybenzoate has a molecular weight of 322.10 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-2,5-dimethoxybenzoate is sourced from PubChem (CID 134648385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).