2-acetyl-4-bromo-6-iodobenzaldehyde

C9H6BrIO2 — CID 171008751

IUPAC2-acetyl-4-bromo-6-iodobenzaldehyde
SMILESCC(=O)c1cc(Br)cc(I)c1C=O
InChIInChI=1S/C9H6BrIO2/c1-5(13)7-2-6(10)3-9(11)8(7)4-12/h2-4H,1H3
InChIKeyLIIBVPKZFHCHFA-UHFFFAOYSA-N
MW352.95 g/mol
LogP3.07
Rot. Bonds2

About 2-acetyl-4-bromo-6-iodobenzaldehyde

2-acetyl-4-bromo-6-iodobenzaldehyde (PubChem CID 171008751) has the molecular formula C9H6BrIO2 and a molecular weight of 352.95 g/mol. Its IUPAC name is 2-acetyl-4-bromo-6-iodobenzaldehyde.

Molecular Properties

Compound Name2-acetyl-4-bromo-6-iodobenzaldehyde
PubChem CID171008751
Molecular FormulaC9H6BrIO2
Molecular Weight352.95 g/mol
Exact Mass351.86
IUPAC Name2-acetyl-4-bromo-6-iodobenzaldehyde
SMILESCC(=O)c1cc(Br)cc(I)c1C=O
InChIInChI=1S/C9H6BrIO2/c1-5(13)7-2-6(10)3-9(11)8(7)4-12/h2-4H,1H3
InChIKeyLIIBVPKZFHCHFA-UHFFFAOYSA-N
XLogP3.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.95
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-4-fluoro-6-iodobenzaldehyde
CID 171008976
1-[5-bromo-2-(difluoromethoxy)-3-iodophenyl]ethanone
CID 131597785
6-acetyl-3-bromo-2-methylbenzaldehyde
CID 171002269
3-acetyl-6-bromo-2-chlorobenzaldehyde
CID 171000505
4-acetyl-2-ethoxy-6-iodobenzaldehyde
CID 171025015
6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde
CID 171016574
1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one
CID 86079871
methyl 5-bromo-2-hydroxy-3-iodobenzoate
CID 3613951
3-acetyl-2-bromo-6-fluorobenzaldehyde
CID 171001660
3-acetyl-2-bromo-6-chlorobenzaldehyde
CID 171000511
5-bromo-1,2,3-triiodobenzene
CID 102583151
1-(2-bromo-5-hydroxy-3-iodophenyl)ethanone
CID 131384007

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-bromo-6-iodobenzaldehyde?
The IUPAC name of 2-acetyl-4-bromo-6-iodobenzaldehyde (CID 171008751) is 2-acetyl-4-bromo-6-iodobenzaldehyde.
What is the SMILES notation for 2-acetyl-4-bromo-6-iodobenzaldehyde?
The canonical SMILES for 2-acetyl-4-bromo-6-iodobenzaldehyde is CC(=O)c1cc(Br)cc(I)c1C=O.
What is the InChIKey of 2-acetyl-4-bromo-6-iodobenzaldehyde?
The InChIKey is LIIBVPKZFHCHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrIO2/c1-5(13)7-2-6(10)3-9(11)8(7)4-12/h2-4H,1H3.
What are the key properties of 2-acetyl-4-bromo-6-iodobenzaldehyde?
2-acetyl-4-bromo-6-iodobenzaldehyde has a molecular weight of 352.95 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-bromo-6-iodobenzaldehyde is sourced from PubChem (CID 171008751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).