7-chloro-1,3-benzodioxole-5-carboxylic acid

C8H5ClO4 — CID 2517644

IUPAC7-chloro-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C8H5ClO4/c9-5-1-4(8(10)11)2-6-7(5)13-3-12-6/h1-2H,3H2,(H,10,11)
InChIKeyLAERQWJVFGZZHL-UHFFFAOYSA-N
MW200.58 g/mol
LogP1.77
Rot. Bonds1

About 7-chloro-1,3-benzodioxole-5-carboxylic acid

7-chloro-1,3-benzodioxole-5-carboxylic acid (PubChem CID 2517644) has the molecular formula C8H5ClO4 and a molecular weight of 200.58 g/mol. Its IUPAC name is 7-chloro-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-1,3-benzodioxole-5-carboxylic acid
PubChem CID2517644
Molecular FormulaC8H5ClO4
Molecular Weight200.58 g/mol
Exact Mass199.99
IUPAC Name7-chloro-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C8H5ClO4/c9-5-1-4(8(10)11)2-6-7(5)13-3-12-6/h1-2H,3H2,(H,10,11)
InChIKeyLAERQWJVFGZZHL-UHFFFAOYSA-N
XLogP1.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.58
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-chloro-1,3-benzodioxole-5-carboxylic acid (CID 2517644) is 7-chloro-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-chloro-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-chloro-1,3-benzodioxole-5-carboxylic acid is O=C(O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is LAERQWJVFGZZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClO4/c9-5-1-4(8(10)11)2-6-7(5)13-3-12-6/h1-2H,3H2,(H,10,11).
What are the key properties of 7-chloro-1,3-benzodioxole-5-carboxylic acid?
7-chloro-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 200.58 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 2517644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).