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

C8H8BrIO — CID 171033325

IUPAC3-bromo-1-iodo-2-methoxy-4-methylbenzene
SMILESCOc1c(I)ccc(C)c1Br
InChIInChI=1S/C8H8BrIO/c1-5-3-4-6(10)8(11-2)7(5)9/h3-4H,1-2H3
InChIKeyIAFVRJNWSNWCNH-UHFFFAOYSA-N
MW326.96 g/mol
LogP3.37
Rot. Bonds1

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

3-bromo-1-iodo-2-methoxy-4-methylbenzene (PubChem CID 171033325) has the molecular formula C8H8BrIO and a molecular weight of 326.96 g/mol. Its IUPAC name is 3-bromo-1-iodo-2-methoxy-4-methylbenzene.

Molecular Properties

Compound Name3-bromo-1-iodo-2-methoxy-4-methylbenzene
PubChem CID171033325
Molecular FormulaC8H8BrIO
Molecular Weight326.96 g/mol
Exact Mass325.88
IUPAC Name3-bromo-1-iodo-2-methoxy-4-methylbenzene
SMILESCOc1c(I)ccc(C)c1Br
InChIInChI=1S/C8H8BrIO/c1-5-3-4-6(10)8(11-2)7(5)9/h3-4H,1-2H3
InChIKeyIAFVRJNWSNWCNH-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.96
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-methoxy-4-methylaniline
CID 82613869
(2-bromo-4-iodo-3-methoxyphenyl)methanol
CID 171007673
3-bromo-1,2-diiodo-4-methylbenzene
CID 164606306
1,2-dibromo-3-methoxy-4-methylbenzene
CID 54359469
1,3-diiodo-2-methoxybenzene
CID 12610037
1-[1-(3-bromo-2-methoxy-4-methylphenyl)cyclopropyl]ethanamine
CID 117457314
2-(3-bromo-2-methoxy-4-methylphenyl)propan-1-ol
CID 117401030
1-(3-bromo-2-methoxy-4-methylphenyl)cyclohexan-1-amine
CID 117480335
3-iodo-2,6-dimethoxy-N,N-dimethylaniline
CID 174519773
3-iodo-1,2-dimethoxy-4-methylbenzene
CID 131118438
2-bromo-3-iodo-6-methylbenzamide
CID 171033336
2-chloro-1-(6-iodo-2-methoxy-3-methylphenyl)ethanone
CID 171011799

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-iodo-2-methoxy-4-methylbenzene?
The IUPAC name of 3-bromo-1-iodo-2-methoxy-4-methylbenzene (CID 171033325) is 3-bromo-1-iodo-2-methoxy-4-methylbenzene.
What is the SMILES notation for 3-bromo-1-iodo-2-methoxy-4-methylbenzene?
The canonical SMILES for 3-bromo-1-iodo-2-methoxy-4-methylbenzene is COc1c(I)ccc(C)c1Br.
What is the InChIKey of 3-bromo-1-iodo-2-methoxy-4-methylbenzene?
The InChIKey is IAFVRJNWSNWCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrIO/c1-5-3-4-6(10)8(11-2)7(5)9/h3-4H,1-2H3.
What are the key properties of 3-bromo-1-iodo-2-methoxy-4-methylbenzene?
3-bromo-1-iodo-2-methoxy-4-methylbenzene has a molecular weight of 326.96 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-iodo-2-methoxy-4-methylbenzene is sourced from PubChem (CID 171033325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).