3-(1,3-benzodioxol-5-yl)-2,6-dichlorobenzoic acid

C14H8Cl2O4 — CID 39233994

IUPAC3-(1,3-benzodioxol-5-yl)-2,6-dichlorobenzoic acid
SMILESO=C(O)c1c(Cl)ccc(-c2ccc3c(c2)OCO3)c1Cl
InChIInChI=1S/C14H8Cl2O4/c15-9-3-2-8(13(16)12(9)14(17)18)7-1-4-10-11(5-7)20-6-19-10/h1-5H,6H2,(H,17,18)
InChIKeyAMWSXZFCOQLCQS-UHFFFAOYSA-N
MW311.12 g/mol
LogP4.09
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-2,6-dichlorobenzoic acid

3-(1,3-benzodioxol-5-yl)-2,6-dichlorobenzoic acid (PubChem CID 39233994) has the molecular formula C14H8Cl2O4 and a molecular weight of 311.12 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2,6-dichlorobenzoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2,6-dichlorobenzoic acid
PubChem CID39233994
Molecular FormulaC14H8Cl2O4
Molecular Weight311.12 g/mol
Exact Mass309.98
IUPAC Name3-(1,3-benzodioxol-5-yl)-2,6-dichlorobenzoic acid
SMILESO=C(O)c1c(Cl)ccc(-c2ccc3c(c2)OCO3)c1Cl
InChIInChI=1S/C14H8Cl2O4/c15-9-3-2-8(13(16)12(9)14(17)18)7-1-4-10-11(5-7)20-6-19-10/h1-5H,6H2,(H,17,18)
InChIKeyAMWSXZFCOQLCQS-UHFFFAOYSA-N
XLogP4.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.12
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid
CID 39233116
4-(1,3-benzodioxol-5-yl)-2-chlorophenol
CID 39232296
[5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine
CID 154597141
3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
CID 82039175
4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 53223206
2-(1,3-benzodioxol-5-yl)benzoate
CID 7022485
3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid
CID 53226204
2-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole
CID 903866
4-(1,3-benzodioxol-5-yl)-3-methylphenol
CID 54078563
9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
CID 5273805
4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82295008
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2,6-dichlorobenzoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2,6-dichlorobenzoic acid (CID 39233994) is 3-(1,3-benzodioxol-5-yl)-2,6-dichlorobenzoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2,6-dichlorobenzoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2,6-dichlorobenzoic acid is O=C(O)c1c(Cl)ccc(-c2ccc3c(c2)OCO3)c1Cl.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2,6-dichlorobenzoic acid?
The InChIKey is AMWSXZFCOQLCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2O4/c15-9-3-2-8(13(16)12(9)14(17)18)7-1-4-10-11(5-7)20-6-19-10/h1-5H,6H2,(H,17,18).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2,6-dichlorobenzoic acid?
3-(1,3-benzodioxol-5-yl)-2,6-dichlorobenzoic acid has a molecular weight of 311.12 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2,6-dichlorobenzoic acid is sourced from PubChem (CID 39233994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).