4-bromo-2-iodo-1-methylbenzene;5-bromo-2-methylaniline

C14H14Br2IN — CID 161339651

IUPAC4-bromo-2-iodo-1-methylbenzene;5-bromo-2-methylaniline
SMILESCc1ccc(Br)cc1I.Cc1ccc(Br)cc1N
InChIInChI=1S/C7H6BrI.C7H8BrN/c2*1-5-2-3-6(8)4-7(5)9/h2-4H,1H3;2-4H,9H2,1H3
InChIKeyVMMPAZVDEQLHKA-UHFFFAOYSA-N
MW482.99 g/mol
LogP5.70
Rot. Bonds

About 4-bromo-2-iodo-1-methylbenzene;5-bromo-2-methylaniline

4-bromo-2-iodo-1-methylbenzene;5-bromo-2-methylaniline (PubChem CID 161339651) has the molecular formula C14H14Br2IN and a molecular weight of 482.99 g/mol. Its IUPAC name is 4-bromo-2-iodo-1-methylbenzene;5-bromo-2-methylaniline.

Molecular Properties

Compound Name4-bromo-2-iodo-1-methylbenzene;5-bromo-2-methylaniline
PubChem CID161339651
Molecular FormulaC14H14Br2IN
Molecular Weight482.99 g/mol
Exact Mass480.85
IUPAC Name4-bromo-2-iodo-1-methylbenzene;5-bromo-2-methylaniline
SMILESCc1ccc(Br)cc1I.Cc1ccc(Br)cc1N
InChIInChI=1S/C7H6BrI.C7H8BrN/c2*1-5-2-3-6(8)4-7(5)9/h2-4H,1H3;2-4H,9H2,1H3
InChIKeyVMMPAZVDEQLHKA-UHFFFAOYSA-N
XLogP5.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-iodo-1-methylbenzene;5-bromo-2-methylaniline?
The IUPAC name of 4-bromo-2-iodo-1-methylbenzene;5-bromo-2-methylaniline (CID 161339651) is 4-bromo-2-iodo-1-methylbenzene;5-bromo-2-methylaniline.
What is the SMILES notation for 4-bromo-2-iodo-1-methylbenzene;5-bromo-2-methylaniline?
The canonical SMILES for 4-bromo-2-iodo-1-methylbenzene;5-bromo-2-methylaniline is Cc1ccc(Br)cc1I.Cc1ccc(Br)cc1N.
What is the InChIKey of 4-bromo-2-iodo-1-methylbenzene;5-bromo-2-methylaniline?
The InChIKey is VMMPAZVDEQLHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrI.C7H8BrN/c2*1-5-2-3-6(8)4-7(5)9/h2-4H,1H3;2-4H,9H2,1H3.
What are the key properties of 4-bromo-2-iodo-1-methylbenzene;5-bromo-2-methylaniline?
4-bromo-2-iodo-1-methylbenzene;5-bromo-2-methylaniline has a molecular weight of 482.99 g/mol, XLogP of 5.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-iodo-1-methylbenzene;5-bromo-2-methylaniline is sourced from PubChem (CID 161339651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).