2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde

C10H11BrO3 — CID 59259548

IUPAC2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde
SMILESCOc1cc(CC=O)cc(Br)c1OC
InChIInChI=1S/C10H11BrO3/c1-13-9-6-7(3-4-12)5-8(11)10(9)14-2/h4-6H,3H2,1-2H3
InChIKeyMWKSNOHPAOFONP-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.21
Rot. Bonds4

About 2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde

2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde (PubChem CID 59259548) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde
PubChem CID59259548
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde
SMILESCOc1cc(CC=O)cc(Br)c1OC
InChIInChI=1S/C10H11BrO3/c1-13-9-6-7(3-4-12)5-8(11)10(9)14-2/h4-6H,3H2,1-2H3
InChIKeyMWKSNOHPAOFONP-UHFFFAOYSA-N
XLogP2.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.21
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

1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene
CID 47471698
(3-bromo-4,5-dimethoxyphenyl)methanesulfonamide
CID 165443466
1-bromo-2,3-dimethoxy-5-(2-methylpropyl)benzene
CID 20811639
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
3-(3-bromo-4,5-dimethoxyphenyl)propan-1-amine
CID 83477684
3-(3-bromo-4,5-dimethoxyphenyl)butanal
CID 117462993
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 54917908
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64569253
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632780
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(2-bromophenyl)methanamine
CID 61402039
2-(4-methylphenyl)acetaldehyde;1,2,3-trimethoxy-5-methylbenzene
CID 174802138

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde?
The IUPAC name of 2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde (CID 59259548) is 2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde.
What is the SMILES notation for 2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde?
The canonical SMILES for 2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde is COc1cc(CC=O)cc(Br)c1OC.
What is the InChIKey of 2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde?
The InChIKey is MWKSNOHPAOFONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-13-9-6-7(3-4-12)5-8(11)10(9)14-2/h4-6H,3H2,1-2H3.
What are the key properties of 2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde?
2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde has a molecular weight of 259.10 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde is sourced from PubChem (CID 59259548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).