1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C15H13Cl2NO2 — CID 3939481

IUPAC1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)C(c1ccc(Cl)cc1Cl)NCC2
InChIInChI=1S/C15H13Cl2NO2/c16-9-1-2-10(12(17)6-9)15-11-7-14(20)13(19)5-8(11)3-4-18-15/h1-2,5-7,15,18-20H,3-4H2
InChIKeyBKSZHUYQRBSSEN-UHFFFAOYSA-N
MW310.18 g/mol
LogP3.64
Rot. Bonds1

About 1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 3939481) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID3939481
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)C(c1ccc(Cl)cc1Cl)NCC2
InChIInChI=1S/C15H13Cl2NO2/c16-9-1-2-10(12(17)6-9)15-11-7-14(20)13(19)5-8(11)3-4-18-15/h1-2,5-7,15,18-20H,3-4H2
InChIKeyBKSZHUYQRBSSEN-UHFFFAOYSA-N
XLogP3.64
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.64
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-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 3939481) is 1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is Oc1cc2c(cc1O)C(c1ccc(Cl)cc1Cl)NCC2.
What is the InChIKey of 1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is BKSZHUYQRBSSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c16-9-1-2-10(12(17)6-9)15-11-7-14(20)13(19)5-8(11)3-4-18-15/h1-2,5-7,15,18-20H,3-4H2.
What are the key properties of 1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 310.18 g/mol, XLogP of 3.64, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 3939481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).