methyl 2-formyl-6-iodobenzoate

C9H7IO3 — CID 133057858

IUPACmethyl 2-formyl-6-iodobenzoate
SMILESCOC(=O)c1c(I)cccc1C=O
InChIInChI=1S/C9H7IO3/c1-13-9(12)8-6(5-11)3-2-4-7(8)10/h2-5H,1H3
InChIKeyJBEUBJGEMCMSJQ-UHFFFAOYSA-N
MW290.06 g/mol
LogP1.89
Rot. Bonds2

About methyl 2-formyl-6-iodobenzoate

methyl 2-formyl-6-iodobenzoate (PubChem CID 133057858) has the molecular formula C9H7IO3 and a molecular weight of 290.06 g/mol. Its IUPAC name is methyl 2-formyl-6-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-formyl-6-iodobenzoate
PubChem CID133057858
Molecular FormulaC9H7IO3
Molecular Weight290.06 g/mol
Exact Mass289.94
IUPAC Namemethyl 2-formyl-6-iodobenzoate
SMILESCOC(=O)c1c(I)cccc1C=O
InChIInChI=1S/C9H7IO3/c1-13-9(12)8-6(5-11)3-2-4-7(8)10/h2-5H,1H3
InChIKeyJBEUBJGEMCMSJQ-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'}

Analyze methyl 2-formyl-6-iodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-formyl-6-methoxybenzoate
CID 12730360
dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
CID 145162990
methyl 2-iodo-6-methoxybenzoate
CID 91882308
2-(2-hydroxypropanoyl)-3-iodobenzaldehyde
CID 90214300
methyl 4-formyl-3-iodobenzoate
CID 131403378
methyl 2-cyano-6-formyl-3-methylbenzoate
CID 131263077
methyl 6-formyl-3-hydroxy-4-iodo-2-methoxybenzoate
CID 11393527
methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate
CID 23178667
methyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate
CID 82408639
methyl 2-iodo-6-isocyanatosulfonylbenzoate
CID 19376832
methyl 3-bromo-2-cyano-6-formylbenzoate
CID 131497508
methyl 3-formyl-4-hydroxy-5-iodobenzoate
CID 86251227

Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-6-iodobenzoate?
The IUPAC name of methyl 2-formyl-6-iodobenzoate (CID 133057858) is methyl 2-formyl-6-iodobenzoate.
What is the SMILES notation for methyl 2-formyl-6-iodobenzoate?
The canonical SMILES for methyl 2-formyl-6-iodobenzoate is COC(=O)c1c(I)cccc1C=O.
What is the InChIKey of methyl 2-formyl-6-iodobenzoate?
The InChIKey is JBEUBJGEMCMSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IO3/c1-13-9(12)8-6(5-11)3-2-4-7(8)10/h2-5H,1H3.
What are the key properties of methyl 2-formyl-6-iodobenzoate?
methyl 2-formyl-6-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 2-formyl-6-iodobenzoate is sourced from PubChem (CID 133057858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).