isoquinolin-2-ium-5-ol chloride

C9H8ClNO — CID 30385

IUPACisoquinolin-2-ium-5-ol chloride
SMILESOc1cccc2c[nH+]ccc12.[Cl-]
InChIInChI=1S/C9H7NO.ClH/c11-9-3-1-2-7-6-10-5-4-8(7)9;/h1-6,11H;1H
InChIKeyLETXYWLLKRSZMZ-UHFFFAOYSA-N
MW181.62 g/mol
LogP-1.64
Rot. Bonds

About isoquinolin-2-ium-5-ol chloride

isoquinolin-2-ium-5-ol chloride (PubChem CID 30385) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is isoquinolin-2-ium-5-ol chloride.

Molecular Properties

Compound Nameisoquinolin-2-ium-5-ol chloride
PubChem CID30385
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Nameisoquinolin-2-ium-5-ol chloride
SMILESOc1cccc2c[nH+]ccc12.[Cl-]
InChIInChI=1S/C9H7NO.ClH/c11-9-3-1-2-7-6-10-5-4-8(7)9;/h1-6,11H;1H
InChIKeyLETXYWLLKRSZMZ-UHFFFAOYSA-N
XLogP-1.64
TPSA34.37 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 5-1.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Isoquinolin-5-ol
CID 30386
4-Isoquinolinol
CID 18750
6-Hydroxyquinoline
CID 11374
8-Hydroxyisoquinoline
CID 135441711
7-Isoquinolinol
CID 459767
Isoquinolin-6-ol
CID 135483582
Isoquinolinium, 2-ethyl-5-hydroxy-, bromide
CID 20588
5-Methyl-2-(pyridin-4-ylmethyliminomethyl)phenol
CID 2312856
6-Pyridin-4-ylmethyl-5,6,7,8-tetrahydro-naphthalen-1-ol
CID 9991838
2-Pyridin-4-ylmethyl-naphthalen-1-ol
CID 15617862
2-Hexadecylisoquinolin-2-ium-5-ol bromide
CID 127025731
2-Tetradecylisoquinolin-2-ium-5-ol bromide
CID 127025733

Frequently Asked Questions

What is the IUPAC name of isoquinolin-2-ium-5-ol chloride?
The IUPAC name of isoquinolin-2-ium-5-ol chloride (CID 30385) is isoquinolin-2-ium-5-ol chloride.
What is the SMILES notation for isoquinolin-2-ium-5-ol chloride?
The canonical SMILES for isoquinolin-2-ium-5-ol chloride is Oc1cccc2c[nH+]ccc12.[Cl-].
What is the InChIKey of isoquinolin-2-ium-5-ol chloride?
The InChIKey is LETXYWLLKRSZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.ClH/c11-9-3-1-2-7-6-10-5-4-8(7)9;/h1-6,11H;1H.
What are the key properties of isoquinolin-2-ium-5-ol chloride?
isoquinolin-2-ium-5-ol chloride has a molecular weight of 181.62 g/mol, XLogP of -1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-2-ium-5-ol chloride is sourced from PubChem (CID 30385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).