4-aminobenzene-1,3-diol;hydrochloride

C6H8ClNO2 — CID 13408822

IUPAC4-aminobenzene-1,3-diol;hydrochloride
SMILESCl.Nc1ccc(O)cc1O
InChIInChI=1S/C6H7NO2.ClH/c7-5-2-1-4(8)3-6(5)9;/h1-3,8-9H,7H2;1H
InChIKeyLLJMPRKYLLJAEB-UHFFFAOYSA-N
MW161.59 g/mol
LogP1.10
Rot. Bonds

About 4-aminobenzene-1,3-diol;hydrochloride

4-aminobenzene-1,3-diol;hydrochloride (PubChem CID 13408822) has the molecular formula C6H8ClNO2 and a molecular weight of 161.59 g/mol. Its IUPAC name is 4-aminobenzene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name4-aminobenzene-1,3-diol;hydrochloride
PubChem CID13408822
Molecular FormulaC6H8ClNO2
Molecular Weight161.59 g/mol
Exact Mass161.02
IUPAC Name4-aminobenzene-1,3-diol;hydrochloride
SMILESCl.Nc1ccc(O)cc1O
InChIInChI=1S/C6H7NO2.ClH/c7-5-2-1-4(8)3-6(5)9;/h1-3,8-9H,7H2;1H
InChIKeyLLJMPRKYLLJAEB-UHFFFAOYSA-N
XLogP1.10
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.59
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 4-aminobenzene-1,3-diol;hydrochloride?
The IUPAC name of 4-aminobenzene-1,3-diol;hydrochloride (CID 13408822) is 4-aminobenzene-1,3-diol;hydrochloride.
What is the SMILES notation for 4-aminobenzene-1,3-diol;hydrochloride?
The canonical SMILES for 4-aminobenzene-1,3-diol;hydrochloride is Cl.Nc1ccc(O)cc1O.
What is the InChIKey of 4-aminobenzene-1,3-diol;hydrochloride?
The InChIKey is LLJMPRKYLLJAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2.ClH/c7-5-2-1-4(8)3-6(5)9;/h1-3,8-9H,7H2;1H.
What are the key properties of 4-aminobenzene-1,3-diol;hydrochloride?
4-aminobenzene-1,3-diol;hydrochloride has a molecular weight of 161.59 g/mol, XLogP of 1.10, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzene-1,3-diol;hydrochloride is sourced from PubChem (CID 13408822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).