2-(2-bromoacetyl)-3-methoxy-6-methylbenzaldehyde

C11H11BrO3 — CID 171022450

IUPAC2-(2-bromoacetyl)-3-methoxy-6-methylbenzaldehyde
SMILESCOc1ccc(C)c(C=O)c1C(=O)CBr
InChIInChI=1S/C11H11BrO3/c1-7-3-4-10(15-2)11(8(7)6-13)9(14)5-12/h3-4,6H,5H2,1-2H3
InChIKeyVNNRZXKQAZKYQX-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.39
Rot. Bonds4

About 2-(2-bromoacetyl)-3-methoxy-6-methylbenzaldehyde

2-(2-bromoacetyl)-3-methoxy-6-methylbenzaldehyde (PubChem CID 171022450) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-3-methoxy-6-methylbenzaldehyde.

Molecular Properties

Compound Name2-(2-bromoacetyl)-3-methoxy-6-methylbenzaldehyde
PubChem CID171022450
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name2-(2-bromoacetyl)-3-methoxy-6-methylbenzaldehyde
SMILESCOc1ccc(C)c(C=O)c1C(=O)CBr
InChIInChI=1S/C11H11BrO3/c1-7-3-4-10(15-2)11(8(7)6-13)9(14)5-12/h3-4,6H,5H2,1-2H3
InChIKeyVNNRZXKQAZKYQX-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-formyl-6-methoxy-3-methylbenzoyl chloride
CID 171022028
N-(2-formyl-6-methoxy-3-methylphenyl)acetamide
CID 84779440
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
2-bromo-1-(3-bromo-2,6-dimethoxyphenyl)ethanone
CID 102137910
2-bromo-1-(2-chloro-6-fluoro-3-methoxyphenyl)ethanone
CID 171007000
2-bromo-1-(3-chloro-2-fluoro-6-methoxyphenyl)ethanone
CID 171007152
2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde
CID 171015273
2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile
CID 171021108
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
2-bromo-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanone
CID 151539993
1-(2-bromo-3-methoxy-6-methylphenyl)-2-chloroethanone
CID 171004926
2-acetyl-3-bromo-6-methoxybenzaldehyde
CID 171009062

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-3-methoxy-6-methylbenzaldehyde?
The IUPAC name of 2-(2-bromoacetyl)-3-methoxy-6-methylbenzaldehyde (CID 171022450) is 2-(2-bromoacetyl)-3-methoxy-6-methylbenzaldehyde.
What is the SMILES notation for 2-(2-bromoacetyl)-3-methoxy-6-methylbenzaldehyde?
The canonical SMILES for 2-(2-bromoacetyl)-3-methoxy-6-methylbenzaldehyde is COc1ccc(C)c(C=O)c1C(=O)CBr.
What is the InChIKey of 2-(2-bromoacetyl)-3-methoxy-6-methylbenzaldehyde?
The InChIKey is VNNRZXKQAZKYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-7-3-4-10(15-2)11(8(7)6-13)9(14)5-12/h3-4,6H,5H2,1-2H3.
What are the key properties of 2-(2-bromoacetyl)-3-methoxy-6-methylbenzaldehyde?
2-(2-bromoacetyl)-3-methoxy-6-methylbenzaldehyde has a molecular weight of 271.11 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)-3-methoxy-6-methylbenzaldehyde is sourced from PubChem (CID 171022450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).