1,3-benzodioxole-5,6-diamine;dihydrate

C7H12N2O4 — CID 175096617

IUPAC1,3-benzodioxole-5,6-diamine;dihydrate
SMILESNc1cc2c(cc1N)OCO2.O.O
InChIInChI=1S/C7H8N2O2.2H2O/c8-4-1-6-7(2-5(4)9)11-3-10-6;;/h1-2H,3,8-9H2;2*1H2
InChIKeyCXMAIGBGVRJNPY-UHFFFAOYSA-N
MW188.18 g/mol
LogP-1.07
Rot. Bonds

About 1,3-benzodioxole-5,6-diamine;dihydrate

1,3-benzodioxole-5,6-diamine;dihydrate (PubChem CID 175096617) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is 1,3-benzodioxole-5,6-diamine;dihydrate.

Molecular Properties

Compound Name1,3-benzodioxole-5,6-diamine;dihydrate
PubChem CID175096617
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name1,3-benzodioxole-5,6-diamine;dihydrate
SMILESNc1cc2c(cc1N)OCO2.O.O
InChIInChI=1S/C7H8N2O2.2H2O/c8-4-1-6-7(2-5(4)9)11-3-10-6;;/h1-2H,3,8-9H2;2*1H2
InChIKeyCXMAIGBGVRJNPY-UHFFFAOYSA-N
XLogP-1.07
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-benzodioxole-5,6-diamine;dihydrate 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

6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine
CID 55255862
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
6-amino-1,3-benzodioxole-5-sulfonamide
CID 130018278
(6-amino-1,3-benzodioxol-5-yl)phosphonic acid
CID 118959209
1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine
CID 157094804
6-ethyl-1,3-benzodioxol-5-amine;N-methylmethanamine
CID 70549954
1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone
CID 139571740
6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine
CID 177495620
6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine
CID 19431146
N-(6-amino-1,3-benzodioxol-5-yl)ethanesulfonamide
CID 43550435
4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine
CID 161486189
6-(2H-tetrazol-5-yl)-1,3-benzodioxol-5-amine
CID 28643013

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-5,6-diamine;dihydrate?
The IUPAC name of 1,3-benzodioxole-5,6-diamine;dihydrate (CID 175096617) is 1,3-benzodioxole-5,6-diamine;dihydrate.
What is the SMILES notation for 1,3-benzodioxole-5,6-diamine;dihydrate?
The canonical SMILES for 1,3-benzodioxole-5,6-diamine;dihydrate is Nc1cc2c(cc1N)OCO2.O.O.
What is the InChIKey of 1,3-benzodioxole-5,6-diamine;dihydrate?
The InChIKey is CXMAIGBGVRJNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2.2H2O/c8-4-1-6-7(2-5(4)9)11-3-10-6;;/h1-2H,3,8-9H2;2*1H2.
What are the key properties of 1,3-benzodioxole-5,6-diamine;dihydrate?
1,3-benzodioxole-5,6-diamine;dihydrate has a molecular weight of 188.18 g/mol, XLogP of -1.07, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-5,6-diamine;dihydrate is sourced from PubChem (CID 175096617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).