2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid

C11H11BrO5 — CID 117487778

IUPAC2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid
SMILESCOc1c(C=O)cc(Br)c(CC(=O)O)c1OC
InChIInChI=1S/C11H11BrO5/c1-16-10-6(5-13)3-8(12)7(4-9(14)15)11(10)17-2/h3,5H,4H2,1-2H3,(H,14,15)
InChIKeyFNPQUJWXLBYRSQ-UHFFFAOYSA-N
MW303.11 g/mol
LogP1.91
Rot. Bonds5

About 2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid

2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid (PubChem CID 117487778) has the molecular formula C11H11BrO5 and a molecular weight of 303.11 g/mol. Its IUPAC name is 2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid
PubChem CID117487778
Molecular FormulaC11H11BrO5
Molecular Weight303.11 g/mol
Exact Mass301.98
IUPAC Name2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid
SMILESCOc1c(C=O)cc(Br)c(CC(=O)O)c1OC
InChIInChI=1S/C11H11BrO5/c1-16-10-6(5-13)3-8(12)7(4-9(14)15)11(10)17-2/h3,5H,4H2,1-2H3,(H,14,15)
InChIKeyFNPQUJWXLBYRSQ-UHFFFAOYSA-N
XLogP1.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde
CID 84713721
5-bromo-4-fluoro-2,3-dimethoxybenzaldehyde
CID 84710945
3,5-dibromo-2,4-dimethoxybenzaldehyde
CID 42626303
2-(6-bromo-3-cyano-2-methoxyphenyl)acetic acid
CID 131336357
2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid
CID 154229520
5-bromo-4-(1-hydroxycyclopropyl)-2,3-dimethoxybenzaldehyde
CID 117484846
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid
CID 171023666
2-(5-bromo-3,4-dimethoxy-2-methylphenyl)acetic acid
CID 117466771
2-(3-bromo-2,4-dimethoxy-5-methylphenyl)acetic acid
CID 117466785
3,5-dibromo-2-hydroxy-4-methoxybenzaldehyde
CID 3506623
2-(2-bromo-4-chloro-6-methoxyphenyl)acetic acid
CID 84811631

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid?
The IUPAC name of 2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid (CID 117487778) is 2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid.
What is the SMILES notation for 2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid?
The canonical SMILES for 2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid is COc1c(C=O)cc(Br)c(CC(=O)O)c1OC.
What is the InChIKey of 2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid?
The InChIKey is FNPQUJWXLBYRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO5/c1-16-10-6(5-13)3-8(12)7(4-9(14)15)11(10)17-2/h3,5H,4H2,1-2H3,(H,14,15).
What are the key properties of 2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid?
2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid has a molecular weight of 303.11 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid is sourced from PubChem (CID 117487778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).