1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride

C15H15Cl2NO2 — CID 20787389

IUPAC1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
SMILESCl.Oc1cc2c(cc1O)C(c1cccc(Cl)c1)NCC2
InChIInChI=1S/C15H14ClNO2.ClH/c16-11-3-1-2-10(6-11)15-12-8-14(19)13(18)7-9(12)4-5-17-15;/h1-3,6-8,15,17-19H,4-5H2;1H
InChIKeyOKRNJKSERHERDK-UHFFFAOYSA-N
MW312.20 g/mol
LogP3.41
Rot. Bonds1

About 1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride

1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride (PubChem CID 20787389) has the molecular formula C15H15Cl2NO2 and a molecular weight of 312.20 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
PubChem CID20787389
Molecular FormulaC15H15Cl2NO2
Molecular Weight312.20 g/mol
Exact Mass311.05
IUPAC Name1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
SMILESCl.Oc1cc2c(cc1O)C(c1cccc(Cl)c1)NCC2
InChIInChI=1S/C15H14ClNO2.ClH/c16-11-3-1-2-10(6-11)15-12-8-14(19)13(18)7-9(12)4-5-17-15;/h1-3,6-8,15,17-19H,4-5H2;1H
InChIKeyOKRNJKSERHERDK-UHFFFAOYSA-N
XLogP3.41
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?
The IUPAC name of 1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride (CID 20787389) is 1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride.
What is the SMILES notation for 1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?
The canonical SMILES for 1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride is Cl.Oc1cc2c(cc1O)C(c1cccc(Cl)c1)NCC2.
What is the InChIKey of 1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?
The InChIKey is OKRNJKSERHERDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2.ClH/c16-11-3-1-2-10(6-11)15-12-8-14(19)13(18)7-9(12)4-5-17-15;/h1-3,6-8,15,17-19H,4-5H2;1H.
What are the key properties of 1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?
1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride has a molecular weight of 312.20 g/mol, XLogP of 3.41, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride is sourced from PubChem (CID 20787389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).