3-acetyl-2-bromo-6-methoxybenzaldehyde

C10H9BrO3 — CID 171009224

IUPAC3-acetyl-2-bromo-6-methoxybenzaldehyde
SMILESCOc1ccc(C(C)=O)c(Br)c1C=O
InChIInChI=1S/C10H9BrO3/c1-6(13)7-3-4-9(14-2)8(5-12)10(7)11/h3-5H,1-2H3
InChIKeyYVVZTRJBSULSIS-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.47
Rot. Bonds3

About 3-acetyl-2-bromo-6-methoxybenzaldehyde

3-acetyl-2-bromo-6-methoxybenzaldehyde (PubChem CID 171009224) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 3-acetyl-2-bromo-6-methoxybenzaldehyde.

Molecular Properties

Compound Name3-acetyl-2-bromo-6-methoxybenzaldehyde
PubChem CID171009224
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name3-acetyl-2-bromo-6-methoxybenzaldehyde
SMILESCOc1ccc(C(C)=O)c(Br)c1C=O
InChIInChI=1S/C10H9BrO3/c1-6(13)7-3-4-9(14-2)8(5-12)10(7)11/h3-5H,1-2H3
InChIKeyYVVZTRJBSULSIS-UHFFFAOYSA-N
XLogP2.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-acetyl-2-bromo-6-methoxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-3,6-dimethoxybenzaldehyde
CID 11356987
2-acetyl-3-bromo-6-methoxybenzaldehyde
CID 171009062
3-acetyl-2-bromo-6-chlorobenzaldehyde
CID 171000511
1-[2-bromo-4-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 171008290
4-acetyl-3-methoxybenzaldehyde
CID 14123550
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
2-acetyl-6-iodo-3-methoxybenzaldehyde
CID 171015394
(3-bromo-2-formyl-6-methoxyphenyl) acetate
CID 10192904
3-acetyl-6-bromo-2-chlorobenzaldehyde
CID 171000505
6-acetyl-3-bromo-2-methylbenzaldehyde
CID 171002269
2-acetyl-4-chloro-6-methoxybenzaldehyde
CID 171002394
1-(2-bromo-4-fluoro-3-methoxyphenyl)ethanone
CID 171005543

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-bromo-6-methoxybenzaldehyde?
The IUPAC name of 3-acetyl-2-bromo-6-methoxybenzaldehyde (CID 171009224) is 3-acetyl-2-bromo-6-methoxybenzaldehyde.
What is the SMILES notation for 3-acetyl-2-bromo-6-methoxybenzaldehyde?
The canonical SMILES for 3-acetyl-2-bromo-6-methoxybenzaldehyde is COc1ccc(C(C)=O)c(Br)c1C=O.
What is the InChIKey of 3-acetyl-2-bromo-6-methoxybenzaldehyde?
The InChIKey is YVVZTRJBSULSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-6(13)7-3-4-9(14-2)8(5-12)10(7)11/h3-5H,1-2H3.
What are the key properties of 3-acetyl-2-bromo-6-methoxybenzaldehyde?
3-acetyl-2-bromo-6-methoxybenzaldehyde has a molecular weight of 257.08 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-bromo-6-methoxybenzaldehyde is sourced from PubChem (CID 171009224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).