2-bromo-1-iodo-3-methoxybenzene

C7H6BrIO — CID 23636210

IUPAC2-bromo-1-iodo-3-methoxybenzene
SMILESCOc1cccc(I)c1Br
InChIInChI=1S/C7H6BrIO/c1-10-6-4-2-3-5(9)7(6)8/h2-4H,1H3
InChIKeyBBVDXMFOLMWGNB-UHFFFAOYSA-N
MW312.93 g/mol
LogP3.06
Rot. Bonds1

About 2-bromo-1-iodo-3-methoxybenzene

2-bromo-1-iodo-3-methoxybenzene (PubChem CID 23636210) has the molecular formula C7H6BrIO and a molecular weight of 312.93 g/mol. Its IUPAC name is 2-bromo-1-iodo-3-methoxybenzene.

Molecular Properties

Compound Name2-bromo-1-iodo-3-methoxybenzene
PubChem CID23636210
Molecular FormulaC7H6BrIO
Molecular Weight312.93 g/mol
Exact Mass311.86
IUPAC Name2-bromo-1-iodo-3-methoxybenzene
SMILESCOc1cccc(I)c1Br
InChIInChI=1S/C7H6BrIO/c1-10-6-4-2-3-5(9)7(6)8/h2-4H,1H3
InChIKeyBBVDXMFOLMWGNB-UHFFFAOYSA-N
XLogP3.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.93
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-iodo-3-methoxybenzene?
The IUPAC name of 2-bromo-1-iodo-3-methoxybenzene (CID 23636210) is 2-bromo-1-iodo-3-methoxybenzene.
What is the SMILES notation for 2-bromo-1-iodo-3-methoxybenzene?
The canonical SMILES for 2-bromo-1-iodo-3-methoxybenzene is COc1cccc(I)c1Br.
What is the InChIKey of 2-bromo-1-iodo-3-methoxybenzene?
The InChIKey is BBVDXMFOLMWGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrIO/c1-10-6-4-2-3-5(9)7(6)8/h2-4H,1H3.
What are the key properties of 2-bromo-1-iodo-3-methoxybenzene?
2-bromo-1-iodo-3-methoxybenzene has a molecular weight of 312.93 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-iodo-3-methoxybenzene is sourced from PubChem (CID 23636210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).