methyl 3-bromo-2-iodo-6-methylbenzoate

C9H8BrIO2 — CID 171033899

IUPACmethyl 3-bromo-2-iodo-6-methylbenzoate
SMILESCOC(=O)c1c(C)ccc(Br)c1I
InChIInChI=1S/C9H8BrIO2/c1-5-3-4-6(10)8(11)7(5)9(12)13-2/h3-4H,1-2H3
InChIKeyNERNYPSVWGGQES-UHFFFAOYSA-N
MW354.97 g/mol
LogP3.15
Rot. Bonds1

About methyl 3-bromo-2-iodo-6-methylbenzoate

methyl 3-bromo-2-iodo-6-methylbenzoate (PubChem CID 171033899) has the molecular formula C9H8BrIO2 and a molecular weight of 354.97 g/mol. Its IUPAC name is methyl 3-bromo-2-iodo-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-iodo-6-methylbenzoate
PubChem CID171033899
Molecular FormulaC9H8BrIO2
Molecular Weight354.97 g/mol
Exact Mass353.88
IUPAC Namemethyl 3-bromo-2-iodo-6-methylbenzoate
SMILESCOC(=O)c1c(C)ccc(Br)c1I
InChIInChI=1S/C9H8BrIO2/c1-5-3-4-6(10)8(11)7(5)9(12)13-2/h3-4H,1-2H3
InChIKeyNERNYPSVWGGQES-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.97
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 3-bromo-2-iodo-6-methylbenzoate 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

ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate
CID 145446517
methyl 2-amino-6-bromo-3-methylbenzoate
CID 60836124
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
methyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate
CID 171010650
methyl 3-amino-2-bromo-6-methylbenzoate
CID 131481645
dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
CID 14671429
methyl 6-bromo-3-hydroxy-2-methylbenzoate
CID 77058981
methyl 2,4-dimethylpyridine-3-carboxylate;hydrochloride
CID 167762348
methyl 2,6-dibromo-3-fluorobenzoate
CID 121228063
methyl 2,3-dibromo-6-fluorobenzoate
CID 121228061
methyl 2-(chloromethyl)-3,6-dimethylbenzoate
CID 171019324
dimethyl 2-methoxy-4-methylbenzene-1,3-dicarboxylate
CID 121010380

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-iodo-6-methylbenzoate?
The IUPAC name of methyl 3-bromo-2-iodo-6-methylbenzoate (CID 171033899) is methyl 3-bromo-2-iodo-6-methylbenzoate.
What is the SMILES notation for methyl 3-bromo-2-iodo-6-methylbenzoate?
The canonical SMILES for methyl 3-bromo-2-iodo-6-methylbenzoate is COC(=O)c1c(C)ccc(Br)c1I.
What is the InChIKey of methyl 3-bromo-2-iodo-6-methylbenzoate?
The InChIKey is NERNYPSVWGGQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrIO2/c1-5-3-4-6(10)8(11)7(5)9(12)13-2/h3-4H,1-2H3.
What are the key properties of methyl 3-bromo-2-iodo-6-methylbenzoate?
methyl 3-bromo-2-iodo-6-methylbenzoate has a molecular weight of 354.97 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-iodo-6-methylbenzoate is sourced from PubChem (CID 171033899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).