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

C8H7NO4 — CID 7064068

IUPAC6-amino-1,3-benzodioxole-5-carboxylic acid
SMILESNc1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C8H7NO4/c9-5-2-7-6(12-3-13-7)1-4(5)8(10)11/h1-2H,3,9H2,(H,10,11)
InChIKeyOJTOAMSTANUUMJ-UHFFFAOYSA-N
MW181.15 g/mol
LogP0.70
Rot. Bonds1

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

6-amino-1,3-benzodioxole-5-carboxylic acid (PubChem CID 7064068) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 6-amino-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-amino-1,3-benzodioxole-5-carboxylic acid
PubChem CID7064068
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name6-amino-1,3-benzodioxole-5-carboxylic acid
SMILESNc1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C8H7NO4/c9-5-2-7-6(12-3-13-7)1-4(5)8(10)11/h1-2H,3,9H2,(H,10,11)
InChIKeyOJTOAMSTANUUMJ-UHFFFAOYSA-N
XLogP0.70
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 50.70
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-(6-Amino-1,3-benzodioxol-5-yl)ethan-1-one
CID 120000
6-Nitro-1,3-benzodioxole-5-carboxaldehyde
CID 12840
4,5-Dimethoxyanthranilic acid
CID 79736
Methyl 4,5-dimethoxyanthranilate
CID 611144
Methyl 7-amino-2,3-dihydro-1,4-benzodioxin-6-carboxylate
CID 3146109
3,4,5-Trimethoxyanthranilic acid
CID 96602
1,3-Benzodioxole-5-carboxylic acid, 6-nitro-, methyl ester
CID 69758
Benzoic acid, 4,5-dimethoxy-2-nitro-, methyl ester
CID 117867
Ethanone, 1-(2-amino-4,5-dimethoxyphenyl)-
CID 602085
2-Amino-5-ethoxy-4-methoxybenzoic acid
CID 4962862
4,5-Dimethoxy-2-nitrobenzoic acid
CID 78690
1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one
CID 92022

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-amino-1,3-benzodioxole-5-carboxylic acid (CID 7064068) is 6-amino-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-amino-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-amino-1,3-benzodioxole-5-carboxylic acid is Nc1cc2c(cc1C(=O)O)OCO2.
What is the InChIKey of 6-amino-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is OJTOAMSTANUUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c9-5-2-7-6(12-3-13-7)1-4(5)8(10)11/h1-2H,3,9H2,(H,10,11).
What are the key properties of 6-amino-1,3-benzodioxole-5-carboxylic acid?
6-amino-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 181.15 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 7064068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).