methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate

C9H7BrClIO2 — CID 171027574

IUPACmethyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate
SMILESCOC(=O)Cc1cc(Br)c(Cl)c(I)c1
InChIInChI=1S/C9H7BrClIO2/c1-14-8(13)4-5-2-6(10)9(11)7(12)3-5/h2-3H,4H2,1H3
InChIKeyVWNQPIYKXHCZBZ-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.42
Rot. Bonds2

About methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate

methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate (PubChem CID 171027574) has the molecular formula C9H7BrClIO2 and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate
PubChem CID171027574
Molecular FormulaC9H7BrClIO2
Molecular Weight389.41 g/mol
Exact Mass387.84
IUPAC Namemethyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate
SMILESCOC(=O)Cc1cc(Br)c(Cl)c(I)c1
InChIInChI=1S/C9H7BrClIO2/c1-14-8(13)4-5-2-6(10)9(11)7(12)3-5/h2-3H,4H2,1H3
InChIKeyVWNQPIYKXHCZBZ-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate
CID 171025956
methyl 2-[3,5-bis(bromomethyl)phenyl]acetate
CID 89250496
methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate
CID 59419500
methyl 2-(3-bromo-2-chloro-4-iodophenyl)acetate
CID 171027522
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate
CID 99769923
methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate
CID 171013890
methyl 2-[4-iodo-3,5-bis(trifluoromethyl)phenyl]acetate
CID 134638468
methyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate
CID 171013835
methyl 2-(4-amino-3-iodophenyl)acetate
CID 46941390
methyl 2-[3-bromo-5-(3-bromo-2-oxopropyl)phenyl]acetate
CID 134634942
methyl 2-[3-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134634909

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate?
The IUPAC name of methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate (CID 171027574) is methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate.
What is the SMILES notation for methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate?
The canonical SMILES for methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate is COC(=O)Cc1cc(Br)c(Cl)c(I)c1.
What is the InChIKey of methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate?
The InChIKey is VWNQPIYKXHCZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClIO2/c1-14-8(13)4-5-2-6(10)9(11)7(12)3-5/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate?
methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate has a molecular weight of 389.41 g/mol, XLogP of 3.42, 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-chloro-5-iodophenyl)acetate is sourced from PubChem (CID 171027574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).