methyl 5-bromo-2-cyano-4-iodobenzoate

C9H5BrINO2 — CID 121227852

IUPACmethyl 5-bromo-2-cyano-4-iodobenzoate
SMILESCOC(=O)c1cc(Br)c(I)cc1C#N
InChIInChI=1S/C9H5BrINO2/c1-14-9(13)6-3-7(10)8(11)2-5(6)4-12/h2-3H,1H3
InChIKeyQOTDMSMHVAPRKL-UHFFFAOYSA-N
MW365.95 g/mol
LogP2.71
Rot. Bonds1

About methyl 5-bromo-2-cyano-4-iodobenzoate

methyl 5-bromo-2-cyano-4-iodobenzoate (PubChem CID 121227852) has the molecular formula C9H5BrINO2 and a molecular weight of 365.95 g/mol. Its IUPAC name is methyl 5-bromo-2-cyano-4-iodobenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-cyano-4-iodobenzoate
PubChem CID121227852
Molecular FormulaC9H5BrINO2
Molecular Weight365.95 g/mol
Exact Mass364.85
IUPAC Namemethyl 5-bromo-2-cyano-4-iodobenzoate
SMILESCOC(=O)c1cc(Br)c(I)cc1C#N
InChIInChI=1S/C9H5BrINO2/c1-14-9(13)6-3-7(10)8(11)2-5(6)4-12/h2-3H,1H3
InChIKeyQOTDMSMHVAPRKL-UHFFFAOYSA-N
XLogP2.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.95
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-bromo-2-cyano-4-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-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756
methyl 4-bromo-2-cyano-5-(hydroxymethyl)benzoate
CID 131274870
methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate
CID 121227674
methyl 4-bromo-5-cyano-2-hydroxybenzoate
CID 121227807
methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate
CID 131274868
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 4-cyano-5-iodo-2-methoxybenzoate
CID 131602353
methyl 3-bromo-5-cyano-2-iodobenzoate
CID 121227845
methyl 2-chloro-4-cyano-5-iodobenzoate
CID 130927091
methyl 2-cyano-4-methyl-5-sulfamoylbenzoate
CID 18937228
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 3-cyano-2-iodo-5-methylbenzoate
CID 131212805

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-cyano-4-iodobenzoate?
The IUPAC name of methyl 5-bromo-2-cyano-4-iodobenzoate (CID 121227852) is methyl 5-bromo-2-cyano-4-iodobenzoate.
What is the SMILES notation for methyl 5-bromo-2-cyano-4-iodobenzoate?
The canonical SMILES for methyl 5-bromo-2-cyano-4-iodobenzoate is COC(=O)c1cc(Br)c(I)cc1C#N.
What is the InChIKey of methyl 5-bromo-2-cyano-4-iodobenzoate?
The InChIKey is QOTDMSMHVAPRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrINO2/c1-14-9(13)6-3-7(10)8(11)2-5(6)4-12/h2-3H,1H3.
What are the key properties of methyl 5-bromo-2-cyano-4-iodobenzoate?
methyl 5-bromo-2-cyano-4-iodobenzoate has a molecular weight of 365.95 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-cyano-4-iodobenzoate is sourced from PubChem (CID 121227852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).