1-chloro-1,2,3,4-tetrahydroisoquinolin-8-ol

C9H10ClNO — CID 174954267

IUPAC1-chloro-1,2,3,4-tetrahydroisoquinolin-8-ol
SMILESOc1cccc2c1C(Cl)NCC2
InChIInChI=1S/C9H10ClNO/c10-9-8-6(4-5-11-9)2-1-3-7(8)12/h1-3,9,11-12H,4-5H2
InChIKeyBNXWKUWSRSELKJ-UHFFFAOYSA-N
MW183.64 g/mol
LogP1.78
Rot. Bonds

About 1-chloro-1,2,3,4-tetrahydroisoquinolin-8-ol

1-chloro-1,2,3,4-tetrahydroisoquinolin-8-ol (PubChem CID 174954267) has the molecular formula C9H10ClNO and a molecular weight of 183.64 g/mol. Its IUPAC name is 1-chloro-1,2,3,4-tetrahydroisoquinolin-8-ol.

Molecular Properties

Compound Name1-chloro-1,2,3,4-tetrahydroisoquinolin-8-ol
PubChem CID174954267
Molecular FormulaC9H10ClNO
Molecular Weight183.64 g/mol
Exact Mass183.05
IUPAC Name1-chloro-1,2,3,4-tetrahydroisoquinolin-8-ol
SMILESOc1cccc2c1C(Cl)NCC2
InChIInChI=1S/C9H10ClNO/c10-9-8-6(4-5-11-9)2-1-3-7(8)12/h1-3,9,11-12H,4-5H2
InChIKeyBNXWKUWSRSELKJ-UHFFFAOYSA-N
XLogP1.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-methyl-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 96972246
1-ethenyl-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 83358351
1-(1-sulfanylethyl)-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 83358374
8-chloro-1-ethenyl-1,2,3,4-tetrahydroisoquinoline
CID 83358714
5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one
CID 50877055
8-chloro-1-cyclopropyl-1,2,3,4-tetrahydroisoquinoline
CID 83358632
3-amino-2,3-dihydro-1H-inden-4-ol
CID 13376843
(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
CID 121229284
methyl 1-amino-1,2,3,4-tetrahydroisoquinoline-8-carboxylate
CID 154145371
(8R)-8-amino-5,6,7,8-tetrahydronaphthalen-1-ol
CID 130673743
8-methyl-5,6,7,8-tetrahydronaphthalene-1,7-diol
CID 115010745
(1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 686375

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,2,3,4-tetrahydroisoquinolin-8-ol?
The IUPAC name of 1-chloro-1,2,3,4-tetrahydroisoquinolin-8-ol (CID 174954267) is 1-chloro-1,2,3,4-tetrahydroisoquinolin-8-ol.
What is the SMILES notation for 1-chloro-1,2,3,4-tetrahydroisoquinolin-8-ol?
The canonical SMILES for 1-chloro-1,2,3,4-tetrahydroisoquinolin-8-ol is Oc1cccc2c1C(Cl)NCC2.
What is the InChIKey of 1-chloro-1,2,3,4-tetrahydroisoquinolin-8-ol?
The InChIKey is BNXWKUWSRSELKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO/c10-9-8-6(4-5-11-9)2-1-3-7(8)12/h1-3,9,11-12H,4-5H2.
What are the key properties of 1-chloro-1,2,3,4-tetrahydroisoquinolin-8-ol?
1-chloro-1,2,3,4-tetrahydroisoquinolin-8-ol has a molecular weight of 183.64 g/mol, XLogP of 1.78, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,2,3,4-tetrahydroisoquinolin-8-ol is sourced from PubChem (CID 174954267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).