2-acetyl-3-bromo-6-methoxybenzaldehyde

C10H9BrO3 — CID 171009062

IUPAC2-acetyl-3-bromo-6-methoxybenzaldehyde
SMILESCOc1ccc(Br)c(C(C)=O)c1C=O
InChIInChI=1S/C10H9BrO3/c1-6(13)10-7(5-12)9(14-2)4-3-8(10)11/h3-5H,1-2H3
InChIKeyBYRRWJWJMARRDP-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.47
Rot. Bonds3

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

2-acetyl-3-bromo-6-methoxybenzaldehyde (PubChem CID 171009062) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 2-acetyl-3-bromo-6-methoxybenzaldehyde.

Molecular Properties

Compound Name2-acetyl-3-bromo-6-methoxybenzaldehyde
PubChem CID171009062
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name2-acetyl-3-bromo-6-methoxybenzaldehyde
SMILESCOc1ccc(Br)c(C(C)=O)c1C=O
InChIInChI=1S/C10H9BrO3/c1-6(13)10-7(5-12)9(14-2)4-3-8(10)11/h3-5H,1-2H3
InChIKeyBYRRWJWJMARRDP-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'}

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Related Compounds

2-acetyl-3,6-dibromobenzaldehyde
CID 171008507
3-acetyl-2-bromo-6-methoxybenzaldehyde
CID 171009224
2-acetyl-6-iodo-3-methoxybenzaldehyde
CID 171015394
(3-bromo-2-formyl-6-methoxyphenyl) acetate
CID 10192904
2-bromo-3,6-dimethoxybenzaldehyde
CID 11356987
2-acetyl-3-bromo-6-nitrobenzaldehyde
CID 171003778
3-acetyl-4-methoxy-2-methylbenzaldehyde
CID 171021510
6-bromo-2-hydroxy-3-methoxybenzaldehyde;2-hydroxy-3-methoxybenzaldehyde
CID 160668969
(3-bromo-2-formyl-6-methoxyphenyl)methyl carbonate
CID 86741085
6-bromo-2,3-dimethoxybenzoic acid
CID 11054430
3-acetyl-4-bromo-2-methoxybenzonitrile
CID 171005396
6-bromo-2-[(E)-1,2-dichloroethenoxy]-3-methoxybenzaldehyde
CID 25194733

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-bromo-6-methoxybenzaldehyde?
The IUPAC name of 2-acetyl-3-bromo-6-methoxybenzaldehyde (CID 171009062) is 2-acetyl-3-bromo-6-methoxybenzaldehyde.
What is the SMILES notation for 2-acetyl-3-bromo-6-methoxybenzaldehyde?
The canonical SMILES for 2-acetyl-3-bromo-6-methoxybenzaldehyde is COc1ccc(Br)c(C(C)=O)c1C=O.
What is the InChIKey of 2-acetyl-3-bromo-6-methoxybenzaldehyde?
The InChIKey is BYRRWJWJMARRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-6(13)10-7(5-12)9(14-2)4-3-8(10)11/h3-5H,1-2H3.
What are the key properties of 2-acetyl-3-bromo-6-methoxybenzaldehyde?
2-acetyl-3-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 2-acetyl-3-bromo-6-methoxybenzaldehyde is sourced from PubChem (CID 171009062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).