methyl 2-bromo-4-chloro-5-iodobenzoate

C8H5BrClIO2 — CID 50998206

IUPACmethyl 2-bromo-4-chloro-5-iodobenzoate
SMILESCOC(=O)c1cc(I)c(Cl)cc1Br
InChIInChI=1S/C8H5BrClIO2/c1-13-8(12)4-2-7(11)6(10)3-5(4)9/h2-3H,1H3
InChIKeyQNXBMBNUPZCSJX-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.49
Rot. Bonds1

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

methyl 2-bromo-4-chloro-5-iodobenzoate (PubChem CID 50998206) has the molecular formula C8H5BrClIO2 and a molecular weight of 375.39 g/mol. Its IUPAC name is methyl 2-bromo-4-chloro-5-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-chloro-5-iodobenzoate
PubChem CID50998206
Molecular FormulaC8H5BrClIO2
Molecular Weight375.39 g/mol
Exact Mass373.82
IUPAC Namemethyl 2-bromo-4-chloro-5-iodobenzoate
SMILESCOC(=O)c1cc(I)c(Cl)cc1Br
InChIInChI=1S/C8H5BrClIO2/c1-13-8(12)4-2-7(11)6(10)3-5(4)9/h2-3H,1H3
InChIKeyQNXBMBNUPZCSJX-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-acetamido-4-chloro-5-iodobenzoate
CID 10689426
methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955
methyl 4-amino-2-chloro-5-iodobenzoate
CID 11839203
methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate
CID 164903786
methyl 4-bromo-2-chloro-5-ethylbenzoate
CID 130064473
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
methyl 5-bromo-4-chloro-2-methoxybenzoate
CID 26370082
methyl 5-bromo-2-iodopyridine-4-carboxylate
CID 91667368
methyl 5-bromo-2-chloropyridine-4-carboxylate
CID 26966728
methyl 4-bromo-5-fluoro-2-iodobenzoate
CID 130516007

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-chloro-5-iodobenzoate?
The IUPAC name of methyl 2-bromo-4-chloro-5-iodobenzoate (CID 50998206) is methyl 2-bromo-4-chloro-5-iodobenzoate.
What is the SMILES notation for methyl 2-bromo-4-chloro-5-iodobenzoate?
The canonical SMILES for methyl 2-bromo-4-chloro-5-iodobenzoate is COC(=O)c1cc(I)c(Cl)cc1Br.
What is the InChIKey of methyl 2-bromo-4-chloro-5-iodobenzoate?
The InChIKey is QNXBMBNUPZCSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClIO2/c1-13-8(12)4-2-7(11)6(10)3-5(4)9/h2-3H,1H3.
What are the key properties of methyl 2-bromo-4-chloro-5-iodobenzoate?
methyl 2-bromo-4-chloro-5-iodobenzoate has a molecular weight of 375.39 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-chloro-5-iodobenzoate is sourced from PubChem (CID 50998206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).