4-(1-hydroxy-2-imidazol-1-ylethyl)benzene-1,2-diol;hydrochloride

C11H13ClN2O3 — CID 3057027

IUPAC4-(1-hydroxy-2-imidazol-1-ylethyl)benzene-1,2-diol;hydrochloride
SMILESCl.Oc1ccc(C(O)Cn2ccnc2)cc1O
InChIInChI=1S/C11H12N2O3.ClH/c14-9-2-1-8(5-10(9)15)11(16)6-13-4-3-12-7-13;/h1-5,7,11,14-16H,6H2;1H
InChIKeyCZQPAEJUBNCIPV-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.45
Rot. Bonds3

About 4-(1-hydroxy-2-imidazol-1-ylethyl)benzene-1,2-diol;hydrochloride

4-(1-hydroxy-2-imidazol-1-ylethyl)benzene-1,2-diol;hydrochloride (PubChem CID 3057027) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 4-(1-hydroxy-2-imidazol-1-ylethyl)benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-(1-hydroxy-2-imidazol-1-ylethyl)benzene-1,2-diol;hydrochloride
PubChem CID3057027
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name4-(1-hydroxy-2-imidazol-1-ylethyl)benzene-1,2-diol;hydrochloride
SMILESCl.Oc1ccc(C(O)Cn2ccnc2)cc1O
InChIInChI=1S/C11H12N2O3.ClH/c14-9-2-1-8(5-10(9)15)11(16)6-13-4-3-12-7-13;/h1-5,7,11,14-16H,6H2;1H
InChIKeyCZQPAEJUBNCIPV-UHFFFAOYSA-N
XLogP1.45
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-2-imidazol-1-ylethyl)benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-(1-hydroxy-2-imidazol-1-ylethyl)benzene-1,2-diol;hydrochloride (CID 3057027) is 4-(1-hydroxy-2-imidazol-1-ylethyl)benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-(1-hydroxy-2-imidazol-1-ylethyl)benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-(1-hydroxy-2-imidazol-1-ylethyl)benzene-1,2-diol;hydrochloride is Cl.Oc1ccc(C(O)Cn2ccnc2)cc1O.
What is the InChIKey of 4-(1-hydroxy-2-imidazol-1-ylethyl)benzene-1,2-diol;hydrochloride?
The InChIKey is CZQPAEJUBNCIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3.ClH/c14-9-2-1-8(5-10(9)15)11(16)6-13-4-3-12-7-13;/h1-5,7,11,14-16H,6H2;1H.
What are the key properties of 4-(1-hydroxy-2-imidazol-1-ylethyl)benzene-1,2-diol;hydrochloride?
4-(1-hydroxy-2-imidazol-1-ylethyl)benzene-1,2-diol;hydrochloride has a molecular weight of 256.69 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-2-imidazol-1-ylethyl)benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 3057027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).