benzene-1,2-diol;ethane-1,2-diamine;hydrate

C8H16N2O3 — CID 22016463

IUPACbenzene-1,2-diol;ethane-1,2-diamine;hydrate
SMILESNCCN.O.Oc1ccccc1O
InChIInChI=1S/C6H6O2.C2H8N2.H2O/c7-5-3-1-2-4-6(5)8;3-1-2-4;/h1-4,7-8H;1-4H2;1H2
InChIKeyBQYUOKOEGIQOTC-UHFFFAOYSA-N
MW188.23 g/mol
LogP-0.82
Rot. Bonds1

About benzene-1,2-diol;ethane-1,2-diamine;hydrate

benzene-1,2-diol;ethane-1,2-diamine;hydrate (PubChem CID 22016463) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is benzene-1,2-diol;ethane-1,2-diamine;hydrate.

Molecular Properties

Compound Namebenzene-1,2-diol;ethane-1,2-diamine;hydrate
PubChem CID22016463
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Namebenzene-1,2-diol;ethane-1,2-diamine;hydrate
SMILESNCCN.O.Oc1ccccc1O
InChIInChI=1S/C6H6O2.C2H8N2.H2O/c7-5-3-1-2-4-6(5)8;3-1-2-4;/h1-4,7-8H;1-4H2;1H2
InChIKeyBQYUOKOEGIQOTC-UHFFFAOYSA-N
XLogP-0.82
TPSA124.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzene-1,2-diol;ethane-1,2-diamine;hydrate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;ethane-1,2-diamine;hydrate?
The IUPAC name of benzene-1,2-diol;ethane-1,2-diamine;hydrate (CID 22016463) is benzene-1,2-diol;ethane-1,2-diamine;hydrate.
What is the SMILES notation for benzene-1,2-diol;ethane-1,2-diamine;hydrate?
The canonical SMILES for benzene-1,2-diol;ethane-1,2-diamine;hydrate is NCCN.O.Oc1ccccc1O.
What is the InChIKey of benzene-1,2-diol;ethane-1,2-diamine;hydrate?
The InChIKey is BQYUOKOEGIQOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C2H8N2.H2O/c7-5-3-1-2-4-6(5)8;3-1-2-4;/h1-4,7-8H;1-4H2;1H2.
What are the key properties of benzene-1,2-diol;ethane-1,2-diamine;hydrate?
benzene-1,2-diol;ethane-1,2-diamine;hydrate has a molecular weight of 188.23 g/mol, XLogP of -0.82, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;ethane-1,2-diamine;hydrate is sourced from PubChem (CID 22016463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).