3-bromo-2-hydroxy-5-methoxybenzaldehyde

C8H7BrO3 — CID 735818

IUPAC3-bromo-2-hydroxy-5-methoxybenzaldehyde
SMILESCOc1cc(Br)c(O)c(C=O)c1
InChIInChI=1S/C8H7BrO3/c1-12-6-2-5(4-10)8(11)7(9)3-6/h2-4,11H,1H3
InChIKeyBSLKYCQDKAAGGV-UHFFFAOYSA-N
MW231.04 g/mol
LogP1.98
Rot. Bonds2

About 3-bromo-2-hydroxy-5-methoxybenzaldehyde

3-bromo-2-hydroxy-5-methoxybenzaldehyde (PubChem CID 735818) has the molecular formula C8H7BrO3 and a molecular weight of 231.04 g/mol. Its IUPAC name is 3-bromo-2-hydroxy-5-methoxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-2-hydroxy-5-methoxybenzaldehyde
PubChem CID735818
Molecular FormulaC8H7BrO3
Molecular Weight231.04 g/mol
Exact Mass229.96
IUPAC Name3-bromo-2-hydroxy-5-methoxybenzaldehyde
SMILESCOc1cc(Br)c(O)c(C=O)c1
InChIInChI=1S/C8H7BrO3/c1-12-6-2-5(4-10)8(11)7(9)3-6/h2-4,11H,1H3
InChIKeyBSLKYCQDKAAGGV-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-5-methoxybenzaldehyde
CID 95695
5-Bromovanillin
CID 18099
5-Bromo-2-hydroxy-3-methoxybenzaldehyde
CID 262238
5-Hydroxy-2-Methoxybenzaldehyde
CID 358341
5-Bromo-2,3-dimethoxybenzaldehyde
CID 322405
4-Bromo-2,5-dimethoxybenzaldehyde
CID 777997
3-Bromo-2,5-dimethoxybenzoic acid
CID 13599006
(4-Bromo-2,5-dimethoxyphenyl)(phenyl)methanone
CID 67466544
5-Bromo-2-methoxybenzaldehyde
CID 90684
4-Bromo-2-methoxybenzaldehyde
CID 11053041
4-Fluoro-2-hydroxy-5-methoxybenzaldehyde
CID 84653648
1-[5-[(3-Bromophenyl)methoxy]-2-hydroxyphenyl]ethanone
CID 70682249

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-hydroxy-5-methoxybenzaldehyde?
The IUPAC name of 3-bromo-2-hydroxy-5-methoxybenzaldehyde (CID 735818) is 3-bromo-2-hydroxy-5-methoxybenzaldehyde.
What is the SMILES notation for 3-bromo-2-hydroxy-5-methoxybenzaldehyde?
The canonical SMILES for 3-bromo-2-hydroxy-5-methoxybenzaldehyde is COc1cc(Br)c(O)c(C=O)c1.
What is the InChIKey of 3-bromo-2-hydroxy-5-methoxybenzaldehyde?
The InChIKey is BSLKYCQDKAAGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3/c1-12-6-2-5(4-10)8(11)7(9)3-6/h2-4,11H,1H3.
What are the key properties of 3-bromo-2-hydroxy-5-methoxybenzaldehyde?
3-bromo-2-hydroxy-5-methoxybenzaldehyde has a molecular weight of 231.04 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-hydroxy-5-methoxybenzaldehyde is sourced from PubChem (CID 735818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).