methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate

C10H10BrIO2 — CID 171025956

IUPACmethyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate
SMILESCOC(=O)Cc1cc(C)c(I)c(Br)c1
InChIInChI=1S/C10H10BrIO2/c1-6-3-7(5-9(13)14-2)4-8(11)10(6)12/h3-4H,5H2,1-2H3
InChIKeyHSODTZLNQCPRDB-UHFFFAOYSA-N
MW369.00 g/mol
LogP3.08
Rot. Bonds2

About methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate

methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate (PubChem CID 171025956) has the molecular formula C10H10BrIO2 and a molecular weight of 369.00 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate
PubChem CID171025956
Molecular FormulaC10H10BrIO2
Molecular Weight369.00 g/mol
Exact Mass367.89
IUPAC Namemethyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate
SMILESCOC(=O)Cc1cc(C)c(I)c(Br)c1
InChIInChI=1S/C10H10BrIO2/c1-6-3-7(5-9(13)14-2)4-8(11)10(6)12/h3-4H,5H2,1-2H3
InChIKeyHSODTZLNQCPRDB-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate
CID 171027574
methyl 2-[3,5-bis(bromomethyl)phenyl]acetate
CID 89250496
methyl 2-[4-iodo-3,5-bis(trifluoromethyl)phenyl]acetate
CID 134638468
methyl 2-(2-bromo-3-iodo-4-methylphenyl)acetate
CID 171026161
methyl 2-[4-bromo-3-(difluoromethoxy)-5-methylphenyl]acetate
CID 171014004
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
methyl 2-(7-bromo-3H-benzimidazol-5-yl)acetate
CID 131298320
methyl 2-(3-bromo-4-cyano-5-fluorophenyl)acetate
CID 131402010
methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate
CID 99769923
[4-(2-methoxy-2-oxoethyl)-2-methylphenyl]iodanium
CID 142822061
methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate
CID 126597178

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate?
The IUPAC name of methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate (CID 171025956) is methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate.
What is the SMILES notation for methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate?
The canonical SMILES for methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate is COC(=O)Cc1cc(C)c(I)c(Br)c1.
What is the InChIKey of methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate?
The InChIKey is HSODTZLNQCPRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrIO2/c1-6-3-7(5-9(13)14-2)4-8(11)10(6)12/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate?
methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate has a molecular weight of 369.00 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate is sourced from PubChem (CID 171025956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).