methyl 4-formyl-3-iodobenzoate

C9H7IO3 — CID 131403378

IUPACmethyl 4-formyl-3-iodobenzoate
SMILESCOC(=O)c1ccc(C=O)c(I)c1
InChIInChI=1S/C9H7IO3/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-5H,1H3
InChIKeyZWIQVHQRDVSURY-UHFFFAOYSA-N
MW290.06 g/mol
LogP1.89
Rot. Bonds2

About methyl 4-formyl-3-iodobenzoate

methyl 4-formyl-3-iodobenzoate (PubChem CID 131403378) has the molecular formula C9H7IO3 and a molecular weight of 290.06 g/mol. Its IUPAC name is methyl 4-formyl-3-iodobenzoate.

Molecular Properties

Compound Namemethyl 4-formyl-3-iodobenzoate
PubChem CID131403378
Molecular FormulaC9H7IO3
Molecular Weight290.06 g/mol
Exact Mass289.94
IUPAC Namemethyl 4-formyl-3-iodobenzoate
SMILESCOC(=O)c1ccc(C=O)c(I)c1
InChIInChI=1S/C9H7IO3/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-5H,1H3
InChIKeyZWIQVHQRDVSURY-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.06
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 3-formyl-4-hydroxy-5-iodobenzoate
CID 86251227
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
methyl 4-ethyl-3-formylbenzoate
CID 91332052
methyl 4-(dimethylamino)-3-iodobenzoate
CID 44828979
methyl 2-formyl-6-iodobenzoate
CID 133057858
methyl 4-ethynyl-3-formylbenzoate
CID 178201650
methyl 5,8-diiodonaphthalene-2-carboxylate
CID 121007649
dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
CID 145162990
methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate
CID 71061943
methyl 3-formyl-4-(4-methylphenyl)benzoate
CID 156580319
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728

Frequently Asked Questions

What is the IUPAC name of methyl 4-formyl-3-iodobenzoate?
The IUPAC name of methyl 4-formyl-3-iodobenzoate (CID 131403378) is methyl 4-formyl-3-iodobenzoate.
What is the SMILES notation for methyl 4-formyl-3-iodobenzoate?
The canonical SMILES for methyl 4-formyl-3-iodobenzoate is COC(=O)c1ccc(C=O)c(I)c1.
What is the InChIKey of methyl 4-formyl-3-iodobenzoate?
The InChIKey is ZWIQVHQRDVSURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IO3/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-5H,1H3.
What are the key properties of methyl 4-formyl-3-iodobenzoate?
methyl 4-formyl-3-iodobenzoate has a molecular weight of 290.06 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formyl-3-iodobenzoate is sourced from PubChem (CID 131403378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).