[(1R,2S)-2-(6-chloroisoquinolin-1-yl)cyclopropyl]methanol

C13H12ClNO — CID 171099274

IUPAC[(1R,2S)-2-(6-chloroisoquinolin-1-yl)cyclopropyl]methanol
SMILESOC[C@@H]1C[C@@H]1c1nccc2cc(Cl)ccc12
InChIInChI=1S/C13H12ClNO/c14-10-1-2-11-8(5-10)3-4-15-13(11)12-6-9(12)7-16/h1-5,9,12,16H,6-7H2/t9-,12-/m0/s1
InChIKeyLTOPIVHWBFJWLK-CABZTGNLSA-N
MW233.70 g/mol
LogP2.98
Rot. Bonds2

About [(1R,2S)-2-(6-chloroisoquinolin-1-yl)cyclopropyl]methanol

[(1R,2S)-2-(6-chloroisoquinolin-1-yl)cyclopropyl]methanol (PubChem CID 171099274) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is [(1R,2S)-2-(6-chloroisoquinolin-1-yl)cyclopropyl]methanol.

Molecular Properties

Compound Name[(1R,2S)-2-(6-chloroisoquinolin-1-yl)cyclopropyl]methanol
PubChem CID171099274
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name[(1R,2S)-2-(6-chloroisoquinolin-1-yl)cyclopropyl]methanol
SMILESOC[C@@H]1C[C@@H]1c1nccc2cc(Cl)ccc12
InChIInChI=1S/C13H12ClNO/c14-10-1-2-11-8(5-10)3-4-15-13(11)12-6-9(12)7-16/h1-5,9,12,16H,6-7H2/t9-,12-/m0/s1
InChIKeyLTOPIVHWBFJWLK-CABZTGNLSA-N
XLogP2.98
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1R,2S)-2-(6-chloroisoquinolin-1-yl)cyclopropyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(6-chloroisoquinolin-1-yl)cyclopropyl]methanol?
The IUPAC name of [(1R,2S)-2-(6-chloroisoquinolin-1-yl)cyclopropyl]methanol (CID 171099274) is [(1R,2S)-2-(6-chloroisoquinolin-1-yl)cyclopropyl]methanol.
What is the SMILES notation for [(1R,2S)-2-(6-chloroisoquinolin-1-yl)cyclopropyl]methanol?
The canonical SMILES for [(1R,2S)-2-(6-chloroisoquinolin-1-yl)cyclopropyl]methanol is OC[C@@H]1C[C@@H]1c1nccc2cc(Cl)ccc12.
What is the InChIKey of [(1R,2S)-2-(6-chloroisoquinolin-1-yl)cyclopropyl]methanol?
The InChIKey is LTOPIVHWBFJWLK-CABZTGNLSA-N. The full InChI is InChI=1S/C13H12ClNO/c14-10-1-2-11-8(5-10)3-4-15-13(11)12-6-9(12)7-16/h1-5,9,12,16H,6-7H2/t9-,12-/m0/s1.
What are the key properties of [(1R,2S)-2-(6-chloroisoquinolin-1-yl)cyclopropyl]methanol?
[(1R,2S)-2-(6-chloroisoquinolin-1-yl)cyclopropyl]methanol has a molecular weight of 233.70 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(6-chloroisoquinolin-1-yl)cyclopropyl]methanol is sourced from PubChem (CID 171099274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).