3-bromo-4-hydroxy-5-methoxybenzaldehyde

C8H7BrO3 — CID 18099

IUPAC3-bromo-4-hydroxy-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1O
InChIInChI=1S/C8H7BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
InChIKeyKLSHZDPXXKAHIJ-UHFFFAOYSA-N
MW231.04 g/mol
LogP1.98
Rot. Bonds2

About 3-bromo-4-hydroxy-5-methoxybenzaldehyde

3-bromo-4-hydroxy-5-methoxybenzaldehyde (PubChem CID 18099) has the molecular formula C8H7BrO3 and a molecular weight of 231.04 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-5-methoxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-4-hydroxy-5-methoxybenzaldehyde
PubChem CID18099
Molecular FormulaC8H7BrO3
Molecular Weight231.04 g/mol
Exact Mass229.96
IUPAC Name3-bromo-4-hydroxy-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1O
InChIInChI=1S/C8H7BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
InChIKeyKLSHZDPXXKAHIJ-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

Vanillin
CID 1183
Ethylvanillin
CID 8467
Isovanillin
CID 12127
5-Bromo-2-hydroxy-3-methoxybenzaldehyde
CID 262238
2-Bromo-5-hydroxy-4-methoxybenzaldehyde
CID 616068
4-Ethoxy-3-hydroxybenzaldehyde
CID 75679
6-Bromo-2-hydroxy-3-methoxybenzaldehyde
CID 262237
Benzaldehyde, 4-hydroxy-3-iodo-5-methoxy-
CID 79499
5-Bromo-3,4-dihydroxybenzaldehyde
CID 85405
3-Bromo-4-methoxybenzaldehyde
CID 98662
2-Bromoisovanillin
CID 224011
3-Bromo-4-(cyclopentyloxy)-5-methoxybenzoic acid
CID 834727

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-5-methoxybenzaldehyde?
The IUPAC name of 3-bromo-4-hydroxy-5-methoxybenzaldehyde (CID 18099) is 3-bromo-4-hydroxy-5-methoxybenzaldehyde.
What is the SMILES notation for 3-bromo-4-hydroxy-5-methoxybenzaldehyde?
The canonical SMILES for 3-bromo-4-hydroxy-5-methoxybenzaldehyde is COc1cc(C=O)cc(Br)c1O.
What is the InChIKey of 3-bromo-4-hydroxy-5-methoxybenzaldehyde?
The InChIKey is KLSHZDPXXKAHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3.
What are the key properties of 3-bromo-4-hydroxy-5-methoxybenzaldehyde?
3-bromo-4-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-4-hydroxy-5-methoxybenzaldehyde is sourced from PubChem (CID 18099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).