2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde

C9H9BrO3 — CID 90358895

IUPAC2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde
SMILESCOc1ccc(C(Br)C=O)cc1O
InChIInChI=1S/C9H9BrO3/c1-13-9-3-2-6(4-8(9)12)7(10)5-11/h2-5,7,12H,1H3
InChIKeyFGLUVXDBWRPYEG-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.04
Rot. Bonds3

About 2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde

2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde (PubChem CID 90358895) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde.

Molecular Properties

Compound Name2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde
PubChem CID90358895
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde
SMILESCOc1ccc(C(Br)C=O)cc1O
InChIInChI=1S/C9H9BrO3/c1-13-9-3-2-6(4-8(9)12)7(10)5-11/h2-5,7,12H,1H3
InChIKeyFGLUVXDBWRPYEG-UHFFFAOYSA-N
XLogP2.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.04
H-Bond Donors ≤ 51
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

(2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde
CID 135263435
5-[(1S)-1-aminoethyl]-2-methoxyphenol
CID 55253033
5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol
CID 107140464
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
ethane;3-hydroxy-4-methoxybenzaldehyde
CID 145493378
(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 94425310
3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanal
CID 83830640
2-[ethyl(formyl)amino]-2-(3-hydroxy-4-methoxyphenyl)acetic acid
CID 63687210
ethyl (3S)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171246008
ethyl (3R)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171239296
5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-methoxyphenol
CID 66511017
(1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol
CID 10247286

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde?
The IUPAC name of 2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde (CID 90358895) is 2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde.
What is the SMILES notation for 2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde?
The canonical SMILES for 2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde is COc1ccc(C(Br)C=O)cc1O.
What is the InChIKey of 2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde?
The InChIKey is FGLUVXDBWRPYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-13-9-3-2-6(4-8(9)12)7(10)5-11/h2-5,7,12H,1H3.
What are the key properties of 2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde?
2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde has a molecular weight of 245.07 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde is sourced from PubChem (CID 90358895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).