methyl 3-fluoro-2-hydroxy-4-iodobenzoate

C8H6FIO3 — CID 99769876

IUPACmethyl 3-fluoro-2-hydroxy-4-iodobenzoate
SMILESCOC(=O)c1ccc(I)c(F)c1O
InChIInChI=1S/C8H6FIO3/c1-13-8(12)4-2-3-5(10)6(9)7(4)11/h2-3,11H,1H3
InChIKeyQTVAYRMDYNGCET-UHFFFAOYSA-N
MW296.04 g/mol
LogP1.92
Rot. Bonds1

About methyl 3-fluoro-2-hydroxy-4-iodobenzoate

methyl 3-fluoro-2-hydroxy-4-iodobenzoate (PubChem CID 99769876) has the molecular formula C8H6FIO3 and a molecular weight of 296.04 g/mol. Its IUPAC name is methyl 3-fluoro-2-hydroxy-4-iodobenzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-hydroxy-4-iodobenzoate
PubChem CID99769876
Molecular FormulaC8H6FIO3
Molecular Weight296.04 g/mol
Exact Mass295.93
IUPAC Namemethyl 3-fluoro-2-hydroxy-4-iodobenzoate
SMILESCOC(=O)c1ccc(I)c(F)c1O
InChIInChI=1S/C8H6FIO3/c1-13-8(12)4-2-3-5(10)6(9)7(4)11/h2-3,11H,1H3
InChIKeyQTVAYRMDYNGCET-UHFFFAOYSA-N
XLogP1.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.04
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-fluoro-4-iodo-2-methoxybenzoate
CID 98041703
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
methyl 2-(1-bromoethyl)-3-fluoro-4-iodobenzoate
CID 176694967
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
methyl 2,3-dihydroxy-4-methoxybenzoate
CID 11694090
methyl 3-cyano-4-fluoro-2-hydroxybenzoate
CID 131165349
methyl 3-hydroxy-2-iodopyridine-4-carboxylate
CID 167511597
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 2-hydroxy-3,5-diiodobenzoate
CID 3695482
argon;methyl 2-hydroxy-4-iodobenzoate
CID 159067231
methyl 3-chloro-2-hydroxy-4-methylbenzoate
CID 131421304
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-hydroxy-4-iodobenzoate?
The IUPAC name of methyl 3-fluoro-2-hydroxy-4-iodobenzoate (CID 99769876) is methyl 3-fluoro-2-hydroxy-4-iodobenzoate.
What is the SMILES notation for methyl 3-fluoro-2-hydroxy-4-iodobenzoate?
The canonical SMILES for methyl 3-fluoro-2-hydroxy-4-iodobenzoate is COC(=O)c1ccc(I)c(F)c1O.
What is the InChIKey of methyl 3-fluoro-2-hydroxy-4-iodobenzoate?
The InChIKey is QTVAYRMDYNGCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FIO3/c1-13-8(12)4-2-3-5(10)6(9)7(4)11/h2-3,11H,1H3.
What are the key properties of methyl 3-fluoro-2-hydroxy-4-iodobenzoate?
methyl 3-fluoro-2-hydroxy-4-iodobenzoate has a molecular weight of 296.04 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-hydroxy-4-iodobenzoate is sourced from PubChem (CID 99769876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).