7-amino-2,2,6-trimethyl-1,3-benzodioxole-5-carboxylic acid

C11H13NO4 — CID 84688184

IUPAC7-amino-2,2,6-trimethyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(c1N)OC(C)(C)O2
InChIInChI=1S/C11H13NO4/c1-5-6(10(13)14)4-7-9(8(5)12)16-11(2,3)15-7/h4H,12H2,1-3H3,(H,13,14)
InChIKeyHBBOPPLNAUBNCW-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.78
Rot. Bonds1

About 7-amino-2,2,6-trimethyl-1,3-benzodioxole-5-carboxylic acid

7-amino-2,2,6-trimethyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 84688184) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 7-amino-2,2,6-trimethyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-amino-2,2,6-trimethyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID84688184
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name7-amino-2,2,6-trimethyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(c1N)OC(C)(C)O2
InChIInChI=1S/C11H13NO4/c1-5-6(10(13)14)4-7-9(8(5)12)16-11(2,3)15-7/h4H,12H2,1-3H3,(H,13,14)
InChIKeyHBBOPPLNAUBNCW-UHFFFAOYSA-N
XLogP1.78
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117394741
6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid
CID 84797262
2-amino-3,4,5-trimethylbenzoic acid
CID 22633906
4-amino-3-fluoro-2,5-dimethylbenzoic acid
CID 84768928
5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid
CID 18966288
5-amino-3-hydroxy-2,4-dimethylbenzoic acid
CID 105439220
2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carbaldehyde
CID 18943085
7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid
CID 84681314
5-amino-3-fluoro-2,4-dimethylbenzoic acid
CID 84768923
3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid
CID 105480459
3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117476311
tert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate
CID 14257279

Frequently Asked Questions

What is the IUPAC name of 7-amino-2,2,6-trimethyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-amino-2,2,6-trimethyl-1,3-benzodioxole-5-carboxylic acid (CID 84688184) is 7-amino-2,2,6-trimethyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-amino-2,2,6-trimethyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-amino-2,2,6-trimethyl-1,3-benzodioxole-5-carboxylic acid is Cc1c(C(=O)O)cc2c(c1N)OC(C)(C)O2.
What is the InChIKey of 7-amino-2,2,6-trimethyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is HBBOPPLNAUBNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-5-6(10(13)14)4-7-9(8(5)12)16-11(2,3)15-7/h4H,12H2,1-3H3,(H,13,14).
What are the key properties of 7-amino-2,2,6-trimethyl-1,3-benzodioxole-5-carboxylic acid?
7-amino-2,2,6-trimethyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,2,6-trimethyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 84688184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).