methyl 3-formyl-4-hydroxy-5-iodobenzoate

C9H7IO4 — CID 86251227

IUPACmethyl 3-formyl-4-hydroxy-5-iodobenzoate
SMILESCOC(=O)c1cc(I)c(O)c(C=O)c1
InChIInChI=1S/C9H7IO4/c1-14-9(13)5-2-6(4-11)8(12)7(10)3-5/h2-4,12H,1H3
InChIKeyRTDLGPVGXLFGAY-UHFFFAOYSA-N
MW306.06 g/mol
LogP1.60
Rot. Bonds2

About methyl 3-formyl-4-hydroxy-5-iodobenzoate

methyl 3-formyl-4-hydroxy-5-iodobenzoate (PubChem CID 86251227) has the molecular formula C9H7IO4 and a molecular weight of 306.06 g/mol. Its IUPAC name is methyl 3-formyl-4-hydroxy-5-iodobenzoate.

Molecular Properties

Compound Namemethyl 3-formyl-4-hydroxy-5-iodobenzoate
PubChem CID86251227
Molecular FormulaC9H7IO4
Molecular Weight306.06 g/mol
Exact Mass305.94
IUPAC Namemethyl 3-formyl-4-hydroxy-5-iodobenzoate
SMILESCOC(=O)c1cc(I)c(O)c(C=O)c1
InChIInChI=1S/C9H7IO4/c1-14-9(13)5-2-6(4-11)8(12)7(10)3-5/h2-4,12H,1H3
InChIKeyRTDLGPVGXLFGAY-UHFFFAOYSA-N
XLogP1.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.06
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-4-hydroxy-5-iodobenzoate?
The IUPAC name of methyl 3-formyl-4-hydroxy-5-iodobenzoate (CID 86251227) is methyl 3-formyl-4-hydroxy-5-iodobenzoate.
What is the SMILES notation for methyl 3-formyl-4-hydroxy-5-iodobenzoate?
The canonical SMILES for methyl 3-formyl-4-hydroxy-5-iodobenzoate is COC(=O)c1cc(I)c(O)c(C=O)c1.
What is the InChIKey of methyl 3-formyl-4-hydroxy-5-iodobenzoate?
The InChIKey is RTDLGPVGXLFGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IO4/c1-14-9(13)5-2-6(4-11)8(12)7(10)3-5/h2-4,12H,1H3.
What are the key properties of methyl 3-formyl-4-hydroxy-5-iodobenzoate?
methyl 3-formyl-4-hydroxy-5-iodobenzoate has a molecular weight of 306.06 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-4-hydroxy-5-iodobenzoate is sourced from PubChem (CID 86251227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).