2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid

C10H7BrO6 — CID 117487656

IUPAC2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
SMILESO=Cc1c(Br)cc(C(O)C(=O)O)c2c1OCO2
InChIInChI=1S/C10H7BrO6/c11-6-1-4(7(13)10(14)15)8-9(5(6)2-12)17-3-16-8/h1-2,7,13H,3H2,(H,14,15)
InChIKeyVXUWTIAJEYTGFR-UHFFFAOYSA-N
MW303.06 g/mol
LogP1.11
Rot. Bonds3

About 2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid

2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid (PubChem CID 117487656) has the molecular formula C10H7BrO6 and a molecular weight of 303.06 g/mol. Its IUPAC name is 2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
PubChem CID117487656
Molecular FormulaC10H7BrO6
Molecular Weight303.06 g/mol
Exact Mass301.94
IUPAC Name2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
SMILESO=Cc1c(Br)cc(C(O)C(=O)O)c2c1OCO2
InChIInChI=1S/C10H7BrO6/c11-6-1-4(7(13)10(14)15)8-9(5(6)2-12)17-3-16-8/h1-2,7,13H,3H2,(H,14,15)
InChIKeyVXUWTIAJEYTGFR-UHFFFAOYSA-N
XLogP1.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.06
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde
CID 117481527
5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde
CID 84709614
5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde
CID 117458705
2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117439384
2-hydroxy-2-(2,4,5-tribromophenyl)acetic acid
CID 119006562
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)-2-hydroxyacetic acid
CID 117466609
8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117483072
6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117484756
5-bromo-1,3-benzodioxole-4-carbaldehyde
CID 11031640
2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid
CID 117348416
2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid
CID 117464654
2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid
CID 117437922

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid (CID 117487656) is 2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid is O=Cc1c(Br)cc(C(O)C(=O)O)c2c1OCO2.
What is the InChIKey of 2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid?
The InChIKey is VXUWTIAJEYTGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO6/c11-6-1-4(7(13)10(14)15)8-9(5(6)2-12)17-3-16-8/h1-2,7,13H,3H2,(H,14,15).
What are the key properties of 2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid?
2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid has a molecular weight of 303.06 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 117487656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).