ethyl 3-bromo-5-iodo-4-methylbenzoate

C10H10BrIO2 — CID 79884560

IUPACethyl 3-bromo-5-iodo-4-methylbenzoate
SMILESCCOC(=O)c1cc(Br)c(C)c(I)c1
InChIInChI=1S/C10H10BrIO2/c1-3-14-10(13)7-4-8(11)6(2)9(12)5-7/h4-5H,3H2,1-2H3
InChIKeyRQAAXPMTPDWSHX-UHFFFAOYSA-N
MW369.00 g/mol
LogP3.54
Rot. Bonds2

About ethyl 3-bromo-5-iodo-4-methylbenzoate

ethyl 3-bromo-5-iodo-4-methylbenzoate (PubChem CID 79884560) has the molecular formula C10H10BrIO2 and a molecular weight of 369.00 g/mol. Its IUPAC name is ethyl 3-bromo-5-iodo-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-5-iodo-4-methylbenzoate
PubChem CID79884560
Molecular FormulaC10H10BrIO2
Molecular Weight369.00 g/mol
Exact Mass367.89
IUPAC Nameethyl 3-bromo-5-iodo-4-methylbenzoate
SMILESCCOC(=O)c1cc(Br)c(C)c(I)c1
InChIInChI=1S/C10H10BrIO2/c1-3-14-10(13)7-4-8(11)6(2)9(12)5-7/h4-5H,3H2,1-2H3
InChIKeyRQAAXPMTPDWSHX-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.00
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 3-bromo-5-iodo-4-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

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-4-methylbenzoate
CID 11705792
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 3-bromo-4-iodo-5-nitrobenzoate
CID 43449000
ethyl 3-bromo-4-fluoro-5-hydroxybenzoate
CID 131014971
ethyl 4-bromo-3,5-dihydroxybenzoate
CID 57419684
ethyl 4-hydroxy-3-iodobenzoate
CID 11220038
ethyl 3-cyano-4,5-diiodobenzoate
CID 134643667
ethyl 3-bromo-4-chloro-5-fluorobenzoate
CID 50997980
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 3-iodo-5-methylbenzoate
CID 79018034
ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene
CID 123134211
ethyl 4-acetyl-3-bromobenzoate
CID 70257309

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-iodo-4-methylbenzoate?
The IUPAC name of ethyl 3-bromo-5-iodo-4-methylbenzoate (CID 79884560) is ethyl 3-bromo-5-iodo-4-methylbenzoate.
What is the SMILES notation for ethyl 3-bromo-5-iodo-4-methylbenzoate?
The canonical SMILES for ethyl 3-bromo-5-iodo-4-methylbenzoate is CCOC(=O)c1cc(Br)c(C)c(I)c1.
What is the InChIKey of ethyl 3-bromo-5-iodo-4-methylbenzoate?
The InChIKey is RQAAXPMTPDWSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrIO2/c1-3-14-10(13)7-4-8(11)6(2)9(12)5-7/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-bromo-5-iodo-4-methylbenzoate?
ethyl 3-bromo-5-iodo-4-methylbenzoate has a molecular weight of 369.00 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-iodo-4-methylbenzoate is sourced from PubChem (CID 79884560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).