1-bromo-3-chloro-4-iodo-2-methylbenzene

C7H5BrClI — CID 90963698

IUPAC1-bromo-3-chloro-4-iodo-2-methylbenzene
SMILESCc1c(Br)ccc(I)c1Cl
InChIInChI=1S/C7H5BrClI/c1-4-5(8)2-3-6(10)7(4)9/h2-3H,1H3
InChIKeyONVJQGQREQCKKJ-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.02
Rot. Bonds

About 1-bromo-3-chloro-4-iodo-2-methylbenzene

1-bromo-3-chloro-4-iodo-2-methylbenzene (PubChem CID 90963698) has the molecular formula C7H5BrClI and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-bromo-3-chloro-4-iodo-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-chloro-4-iodo-2-methylbenzene
PubChem CID90963698
Molecular FormulaC7H5BrClI
Molecular Weight331.38 g/mol
Exact Mass329.83
IUPAC Name1-bromo-3-chloro-4-iodo-2-methylbenzene
SMILESCc1c(Br)ccc(I)c1Cl
InChIInChI=1S/C7H5BrClI/c1-4-5(8)2-3-6(10)7(4)9/h2-3H,1H3
InChIKeyONVJQGQREQCKKJ-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-4-iodo-2-methylbenzene?
The IUPAC name of 1-bromo-3-chloro-4-iodo-2-methylbenzene (CID 90963698) is 1-bromo-3-chloro-4-iodo-2-methylbenzene.
What is the SMILES notation for 1-bromo-3-chloro-4-iodo-2-methylbenzene?
The canonical SMILES for 1-bromo-3-chloro-4-iodo-2-methylbenzene is Cc1c(Br)ccc(I)c1Cl.
What is the InChIKey of 1-bromo-3-chloro-4-iodo-2-methylbenzene?
The InChIKey is ONVJQGQREQCKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClI/c1-4-5(8)2-3-6(10)7(4)9/h2-3H,1H3.
What are the key properties of 1-bromo-3-chloro-4-iodo-2-methylbenzene?
1-bromo-3-chloro-4-iodo-2-methylbenzene has a molecular weight of 331.38 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-4-iodo-2-methylbenzene is sourced from PubChem (CID 90963698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).