7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid

C8H6ClNO4 — CID 84681314

IUPAC7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid
SMILESNc1c(Cl)c(C(=O)O)cc2c1OCO2
InChIInChI=1S/C8H6ClNO4/c9-5-3(8(11)12)1-4-7(6(5)10)14-2-13-4/h1H,2,10H2,(H,11,12)
InChIKeyMZIUIBYXLNTRLU-UHFFFAOYSA-N
MW215.59 g/mol
LogP1.35
Rot. Bonds1

About 7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid

7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid (PubChem CID 84681314) has the molecular formula C8H6ClNO4 and a molecular weight of 215.59 g/mol. Its IUPAC name is 7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid
PubChem CID84681314
Molecular FormulaC8H6ClNO4
Molecular Weight215.59 g/mol
Exact Mass215.00
IUPAC Name7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid
SMILESNc1c(Cl)c(C(=O)O)cc2c1OCO2
InChIInChI=1S/C8H6ClNO4/c9-5-3(8(11)12)1-4-7(6(5)10)14-2-13-4/h1H,2,10H2,(H,11,12)
InChIKeyMZIUIBYXLNTRLU-UHFFFAOYSA-N
XLogP1.35
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.59
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
2-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117358414
6-hydroxy-1,3-benzodioxole-4-carboxylic acid
CID 117278994
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117400131
6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid
CID 91665036
2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid
CID 84705250
2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117358406
6-sulfamoyl-1,3-benzodioxole-5-carboxylic acid
CID 18071334
2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid
CID 22079252
ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate
CID 117462242
4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 90437752
methyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate
CID 59549391

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid (CID 84681314) is 7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid is Nc1c(Cl)c(C(=O)O)cc2c1OCO2.
What is the InChIKey of 7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is MZIUIBYXLNTRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO4/c9-5-3(8(11)12)1-4-7(6(5)10)14-2-13-4/h1H,2,10H2,(H,11,12).
What are the key properties of 7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid?
7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 215.59 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 84681314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).