methyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate

C16H14BrIO2 — CID 54394913

IUPACmethyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1cc(I)c(CBr)cc1-c1ccccc1C
InChIInChI=1S/C16H14BrIO2/c1-10-5-3-4-6-12(10)13-7-11(9-17)15(18)8-14(13)16(19)20-2/h3-8H,9H2,1-2H3
InChIKeyVJGDJVQCFDHICL-UHFFFAOYSA-N
MW445.09 g/mol
LogP4.95
Rot. Bonds3

About methyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate

methyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate (PubChem CID 54394913) has the molecular formula C16H14BrIO2 and a molecular weight of 445.09 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate
PubChem CID54394913
Molecular FormulaC16H14BrIO2
Molecular Weight445.09 g/mol
Exact Mass443.92
IUPAC Namemethyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1cc(I)c(CBr)cc1-c1ccccc1C
InChIInChI=1S/C16H14BrIO2/c1-10-5-3-4-6-12(10)13-7-11(9-17)15(18)8-14(13)16(19)20-2/h3-8H,9H2,1-2H3
InChIKeyVJGDJVQCFDHICL-UHFFFAOYSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.09
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid
CID 23436218
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
methyl 2-bromo-5-(2-methylphenyl)benzoate
CID 170794913
methyl 4-benzamido-2-(bromomethyl)-5-iodobenzoate
CID 170628930
methyl 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate
CID 20699914
methyl 4-cyano-2-(2-methylphenyl)benzoate
CID 11615778
methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate
CID 57234308
methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963
methyl 3-acetylazulene-1-carboxylate
CID 11241652
methyl 2-(bromomethyl)-5-hydroxybenzoate
CID 70312474
ethane;methane;methyl 2-methylbenzoate
CID 168902289

Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate (CID 54394913) is methyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate is COC(=O)c1cc(I)c(CBr)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate?
The InChIKey is VJGDJVQCFDHICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrIO2/c1-10-5-3-4-6-12(10)13-7-11(9-17)15(18)8-14(13)16(19)20-2/h3-8H,9H2,1-2H3.
What are the key properties of methyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate?
methyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate has a molecular weight of 445.09 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 54394913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).