benzene-1,2-diamine;hydrogen peroxide;hydrochloride

C6H11ClN2O2 — CID 175004407

IUPACbenzene-1,2-diamine;hydrogen peroxide;hydrochloride
SMILESCl.Nc1ccccc1N.OO
InChIInChI=1S/C6H8N2.ClH.H2O2/c7-5-3-1-2-4-6(5)8;;1-2/h1-4H,7-8H2;1H;1-2H
InChIKeyXGAIUKFSSBMYFQ-UHFFFAOYSA-N
MW178.62 g/mol
LogP1.29
Rot. Bonds

About benzene-1,2-diamine;hydrogen peroxide;hydrochloride

benzene-1,2-diamine;hydrogen peroxide;hydrochloride (PubChem CID 175004407) has the molecular formula C6H11ClN2O2 and a molecular weight of 178.62 g/mol. Its IUPAC name is benzene-1,2-diamine;hydrogen peroxide;hydrochloride.

Molecular Properties

Compound Namebenzene-1,2-diamine;hydrogen peroxide;hydrochloride
PubChem CID175004407
Molecular FormulaC6H11ClN2O2
Molecular Weight178.62 g/mol
Exact Mass178.05
IUPAC Namebenzene-1,2-diamine;hydrogen peroxide;hydrochloride
SMILESCl.Nc1ccccc1N.OO
InChIInChI=1S/C6H8N2.ClH.H2O2/c7-5-3-1-2-4-6(5)8;;1-2/h1-4H,7-8H2;1H;1-2H
InChIKeyXGAIUKFSSBMYFQ-UHFFFAOYSA-N
XLogP1.29
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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2-phenylaniline;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;hydrogen peroxide;hydrochloride?
The IUPAC name of benzene-1,2-diamine;hydrogen peroxide;hydrochloride (CID 175004407) is benzene-1,2-diamine;hydrogen peroxide;hydrochloride.
What is the SMILES notation for benzene-1,2-diamine;hydrogen peroxide;hydrochloride?
The canonical SMILES for benzene-1,2-diamine;hydrogen peroxide;hydrochloride is Cl.Nc1ccccc1N.OO.
What is the InChIKey of benzene-1,2-diamine;hydrogen peroxide;hydrochloride?
The InChIKey is XGAIUKFSSBMYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.ClH.H2O2/c7-5-3-1-2-4-6(5)8;;1-2/h1-4H,7-8H2;1H;1-2H.
What are the key properties of benzene-1,2-diamine;hydrogen peroxide;hydrochloride?
benzene-1,2-diamine;hydrogen peroxide;hydrochloride has a molecular weight of 178.62 g/mol, XLogP of 1.29, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;hydrogen peroxide;hydrochloride is sourced from PubChem (CID 175004407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).