methyl 6-formyl-3-hydroxy-4-iodo-2-methoxybenzoate

C10H9IO5 — CID 11393527

IUPACmethyl 6-formyl-3-hydroxy-4-iodo-2-methoxybenzoate
SMILESCOC(=O)c1c(C=O)cc(I)c(O)c1OC
InChIInChI=1S/C10H9IO5/c1-15-9-7(10(14)16-2)5(4-12)3-6(11)8(9)13/h3-4,13H,1-2H3
InChIKeyHROLQGSQGFWORE-UHFFFAOYSA-N
MW336.08 g/mol
LogP1.60
Rot. Bonds3

About methyl 6-formyl-3-hydroxy-4-iodo-2-methoxybenzoate

methyl 6-formyl-3-hydroxy-4-iodo-2-methoxybenzoate (PubChem CID 11393527) has the molecular formula C10H9IO5 and a molecular weight of 336.08 g/mol. Its IUPAC name is methyl 6-formyl-3-hydroxy-4-iodo-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 6-formyl-3-hydroxy-4-iodo-2-methoxybenzoate
PubChem CID11393527
Molecular FormulaC10H9IO5
Molecular Weight336.08 g/mol
Exact Mass335.95
IUPAC Namemethyl 6-formyl-3-hydroxy-4-iodo-2-methoxybenzoate
SMILESCOC(=O)c1c(C=O)cc(I)c(O)c1OC
InChIInChI=1S/C10H9IO5/c1-15-9-7(10(14)16-2)5(4-12)3-6(11)8(9)13/h3-4,13H,1-2H3
InChIKeyHROLQGSQGFWORE-UHFFFAOYSA-N
XLogP1.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.08
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-formyl-4-hydroxy-5-iodobenzoate
CID 86251227
3-hydroxy-2,5-diiodo-4-methoxybenzaldehyde
CID 174349151
methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate
CID 121215585
methyl 2-formyl-6-iodobenzoate
CID 133057858
dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
CID 145162990
methyl 3-chloro-2-hydroxy-4,5,6-trimethoxybenzoate
CID 10612541
methyl 4-formyl-3-iodobenzoate
CID 131403378
2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde
CID 102396426
methyl 2-fluoro-6-formyl-4-methylbenzoate
CID 171011352
methyl 3-formyl-2,6-dihydroxy-4-methoxybenzoate
CID 71332014
methyl 4-formyl-2,5-dihydroxy-3-methoxybenzoate
CID 134867532
3-formyl-5-iodo-2-methoxybenzoyl chloride
CID 171015865

Frequently Asked Questions

What is the IUPAC name of methyl 6-formyl-3-hydroxy-4-iodo-2-methoxybenzoate?
The IUPAC name of methyl 6-formyl-3-hydroxy-4-iodo-2-methoxybenzoate (CID 11393527) is methyl 6-formyl-3-hydroxy-4-iodo-2-methoxybenzoate.
What is the SMILES notation for methyl 6-formyl-3-hydroxy-4-iodo-2-methoxybenzoate?
The canonical SMILES for methyl 6-formyl-3-hydroxy-4-iodo-2-methoxybenzoate is COC(=O)c1c(C=O)cc(I)c(O)c1OC.
What is the InChIKey of methyl 6-formyl-3-hydroxy-4-iodo-2-methoxybenzoate?
The InChIKey is HROLQGSQGFWORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IO5/c1-15-9-7(10(14)16-2)5(4-12)3-6(11)8(9)13/h3-4,13H,1-2H3.
What are the key properties of methyl 6-formyl-3-hydroxy-4-iodo-2-methoxybenzoate?
methyl 6-formyl-3-hydroxy-4-iodo-2-methoxybenzoate has a molecular weight of 336.08 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-formyl-3-hydroxy-4-iodo-2-methoxybenzoate is sourced from PubChem (CID 11393527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).