5-iodo-2-methoxy-3-methylbenzoate

C9H8IO3- — CID 131739020

IUPAC5-iodo-2-methoxy-3-methylbenzoate
SMILESCOc1c(C)cc(I)cc1C(=O)[O-]
InChIInChI=1S/C9H9IO3/c1-5-3-6(10)4-7(9(11)12)8(5)13-2/h3-4H,1-2H3,(H,11,12)/p-1
InChIKeyQEXCIIKHFIGICC-UHFFFAOYSA-M
MW291.06 g/mol
LogP0.97
Rot. Bonds2

About 5-iodo-2-methoxy-3-methylbenzoate

5-iodo-2-methoxy-3-methylbenzoate (PubChem CID 131739020) has the molecular formula C9H8IO3- and a molecular weight of 291.06 g/mol. Its IUPAC name is 5-iodo-2-methoxy-3-methylbenzoate.

Molecular Properties

Compound Name5-iodo-2-methoxy-3-methylbenzoate
PubChem CID131739020
Molecular FormulaC9H8IO3-
Molecular Weight291.06 g/mol
Exact Mass290.95
IUPAC Name5-iodo-2-methoxy-3-methylbenzoate
SMILESCOc1c(C)cc(I)cc1C(=O)[O-]
InChIInChI=1S/C9H9IO3/c1-5-3-6(10)4-7(9(11)12)8(5)13-2/h3-4H,1-2H3,(H,11,12)/p-1
InChIKeyQEXCIIKHFIGICC-UHFFFAOYSA-M
XLogP0.97
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.06
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-diiodo-2-methoxybenzoate
CID 21272597
zinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate)
CID 67790398
2-fluoro-5-iodo-3-methylbenzoate
CID 53249655
1-[bis(5-iodo-2-methoxy-3-methylphenyl)methyl]-5-iodo-2-methoxy-3-methylbenzene
CID 177485040
3-formyl-5-iodo-2-methoxybenzoyl chloride
CID 171015865
methyl 2-amino-5-iodo-3-methylbenzoate
CID 121230653
(4-iodo-2-methoxycarbonyl-6-methylphenyl) 2-hydroxy-3,4-dimethylbenzoate
CID 67378939
potassium 2-hydroxy-3,5-diiodobenzoate
CID 23716296
1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone
CID 158699125
5-iodo-3-methyl-2-prop-2-ynoxybenzoic acid
CID 100583151
potassium 2-iodo-3,4,5-trimethylbenzoate
CID 141158453
3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84806657

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methoxy-3-methylbenzoate?
The IUPAC name of 5-iodo-2-methoxy-3-methylbenzoate (CID 131739020) is 5-iodo-2-methoxy-3-methylbenzoate.
What is the SMILES notation for 5-iodo-2-methoxy-3-methylbenzoate?
The canonical SMILES for 5-iodo-2-methoxy-3-methylbenzoate is COc1c(C)cc(I)cc1C(=O)[O-].
What is the InChIKey of 5-iodo-2-methoxy-3-methylbenzoate?
The InChIKey is QEXCIIKHFIGICC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9IO3/c1-5-3-6(10)4-7(9(11)12)8(5)13-2/h3-4H,1-2H3,(H,11,12)/p-1.
What are the key properties of 5-iodo-2-methoxy-3-methylbenzoate?
5-iodo-2-methoxy-3-methylbenzoate has a molecular weight of 291.06 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methoxy-3-methylbenzoate is sourced from PubChem (CID 131739020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).