3,5-diaminobenzene-1,2-diol;hydrochloride

C6H9ClN2O2 — CID 141068565

IUPAC3,5-diaminobenzene-1,2-diol;hydrochloride
SMILESCl.Nc1cc(N)c(O)c(O)c1
InChIInChI=1S/C6H8N2O2.ClH/c7-3-1-4(8)6(10)5(9)2-3;/h1-2,9-10H,7-8H2;1H
InChIKeyLXCCNTJMWKUABW-UHFFFAOYSA-N
MW176.60 g/mol
LogP0.68
Rot. Bonds

About 3,5-diaminobenzene-1,2-diol;hydrochloride

3,5-diaminobenzene-1,2-diol;hydrochloride (PubChem CID 141068565) has the molecular formula C6H9ClN2O2 and a molecular weight of 176.60 g/mol. Its IUPAC name is 3,5-diaminobenzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name3,5-diaminobenzene-1,2-diol;hydrochloride
PubChem CID141068565
Molecular FormulaC6H9ClN2O2
Molecular Weight176.60 g/mol
Exact Mass176.04
IUPAC Name3,5-diaminobenzene-1,2-diol;hydrochloride
SMILESCl.Nc1cc(N)c(O)c(O)c1
InChIInChI=1S/C6H8N2O2.ClH/c7-3-1-4(8)6(10)5(9)2-3;/h1-2,9-10H,7-8H2;1H
InChIKeyLXCCNTJMWKUABW-UHFFFAOYSA-N
XLogP0.68
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diaminobenzene-1,2-diol;hydrochloride?
The IUPAC name of 3,5-diaminobenzene-1,2-diol;hydrochloride (CID 141068565) is 3,5-diaminobenzene-1,2-diol;hydrochloride.
What is the SMILES notation for 3,5-diaminobenzene-1,2-diol;hydrochloride?
The canonical SMILES for 3,5-diaminobenzene-1,2-diol;hydrochloride is Cl.Nc1cc(N)c(O)c(O)c1.
What is the InChIKey of 3,5-diaminobenzene-1,2-diol;hydrochloride?
The InChIKey is LXCCNTJMWKUABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.ClH/c7-3-1-4(8)6(10)5(9)2-3;/h1-2,9-10H,7-8H2;1H.
What are the key properties of 3,5-diaminobenzene-1,2-diol;hydrochloride?
3,5-diaminobenzene-1,2-diol;hydrochloride has a molecular weight of 176.60 g/mol, XLogP of 0.68, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diaminobenzene-1,2-diol;hydrochloride is sourced from PubChem (CID 141068565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).