7-fluoro-5-formyl-1,3-benzodioxole-4-carboxylic acid

C9H5FO5 — CID 166660973

IUPAC7-fluoro-5-formyl-1,3-benzodioxole-4-carboxylic acid
SMILESO=Cc1cc(F)c2c(c1C(=O)O)OCO2
InChIInChI=1S/C9H5FO5/c10-5-1-4(2-11)6(9(12)13)8-7(5)14-3-15-8/h1-2H,3H2,(H,12,13)
InChIKeyJUIKEZQGSURXHN-UHFFFAOYSA-N
MW212.13 g/mol
LogP1.07
Rot. Bonds2

About 7-fluoro-5-formyl-1,3-benzodioxole-4-carboxylic acid

7-fluoro-5-formyl-1,3-benzodioxole-4-carboxylic acid (PubChem CID 166660973) has the molecular formula C9H5FO5 and a molecular weight of 212.13 g/mol. Its IUPAC name is 7-fluoro-5-formyl-1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-5-formyl-1,3-benzodioxole-4-carboxylic acid
PubChem CID166660973
Molecular FormulaC9H5FO5
Molecular Weight212.13 g/mol
Exact Mass212.01
IUPAC Name7-fluoro-5-formyl-1,3-benzodioxole-4-carboxylic acid
SMILESO=Cc1cc(F)c2c(c1C(=O)O)OCO2
InChIInChI=1S/C9H5FO5/c10-5-1-4(2-11)6(9(12)13)8-7(5)14-3-15-8/h1-2H,3H2,(H,12,13)
InChIKeyJUIKEZQGSURXHN-UHFFFAOYSA-N
XLogP1.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.13
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-formyl-1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of 7-fluoro-5-formyl-1,3-benzodioxole-4-carboxylic acid (CID 166660973) is 7-fluoro-5-formyl-1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for 7-fluoro-5-formyl-1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for 7-fluoro-5-formyl-1,3-benzodioxole-4-carboxylic acid is O=Cc1cc(F)c2c(c1C(=O)O)OCO2.
What is the InChIKey of 7-fluoro-5-formyl-1,3-benzodioxole-4-carboxylic acid?
The InChIKey is JUIKEZQGSURXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FO5/c10-5-1-4(2-11)6(9(12)13)8-7(5)14-3-15-8/h1-2H,3H2,(H,12,13).
What are the key properties of 7-fluoro-5-formyl-1,3-benzodioxole-4-carboxylic acid?
7-fluoro-5-formyl-1,3-benzodioxole-4-carboxylic acid has a molecular weight of 212.13 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-formyl-1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 166660973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).