4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine

C13H14N2O4 — CID 161486189

IUPAC4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine
SMILESNc1ccc(O)c(O)c1.Nc1ccc2c(c1)OCO2
InChIInChI=1S/C7H7NO2.C6H7NO2/c8-5-1-2-6-7(3-5)10-4-9-6;7-4-1-2-5(8)6(9)3-4/h1-3H,4,8H2;1-3,8-9H,7H2
InChIKeyWEZUCSGKJFKFKP-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.68
Rot. Bonds

About 4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine

4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine (PubChem CID 161486189) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine
PubChem CID161486189
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine
SMILESNc1ccc(O)c(O)c1.Nc1ccc2c(c1)OCO2
InChIInChI=1S/C7H7NO2.C6H7NO2/c8-5-1-2-6-7(3-5)10-4-9-6;7-4-1-2-5(8)6(9)3-4/h1-3H,4,8H2;1-3,8-9H,7H2
InChIKeyWEZUCSGKJFKFKP-UHFFFAOYSA-N
XLogP1.68
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
(3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol
CID 129451298
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 2724802
1,3-benzodioxol-5-ol;methane
CID 68940822
4-(1,3-benzodioxol-5-yl)-2-chlorophenol
CID 39232296
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
ethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 142832225
1,3-benzodioxole-5,6-diamine;dihydrate
CID 175096617
2,6,9,12,15,19-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-trien-22-amine
CID 14294022
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine
CID 2724828
7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one
CID 142651080
N-(4-aminophenyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 28894383

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine?
The IUPAC name of 4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine (CID 161486189) is 4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine.
What is the SMILES notation for 4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine?
The canonical SMILES for 4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine is Nc1ccc(O)c(O)c1.Nc1ccc2c(c1)OCO2.
What is the InChIKey of 4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine?
The InChIKey is WEZUCSGKJFKFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C6H7NO2/c8-5-1-2-6-7(3-5)10-4-9-6;7-4-1-2-5(8)6(9)3-4/h1-3H,4,8H2;1-3,8-9H,7H2.
What are the key properties of 4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine?
4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine has a molecular weight of 262.26 g/mol, XLogP of 1.68, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine is sourced from PubChem (CID 161486189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).