3-chloro-2-methylisoquinolin-2-ium

C10H9ClN+ — CID 5188840

IUPAC3-chloro-2-methylisoquinolin-2-ium
SMILESC[n+]1cc2ccccc2cc1Cl
InChIInChI=1S/C10H9ClN/c1-12-7-9-5-3-2-4-8(9)6-10(12)11/h2-7H,1H3/q+1
InChIKeyNTNRJVPOOWJUKC-UHFFFAOYSA-N
MW178.64 g/mol
LogP2.32
Rot. Bonds

About 3-chloro-2-methylisoquinolin-2-ium

3-chloro-2-methylisoquinolin-2-ium (PubChem CID 5188840) has the molecular formula C10H9ClN+ and a molecular weight of 178.64 g/mol. Its IUPAC name is 3-chloro-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name3-chloro-2-methylisoquinolin-2-ium
PubChem CID5188840
Molecular FormulaC10H9ClN+
Molecular Weight178.64 g/mol
Exact Mass178.04
IUPAC Name3-chloro-2-methylisoquinolin-2-ium
SMILESC[n+]1cc2ccccc2cc1Cl
InChIInChI=1S/C10H9ClN/c1-12-7-9-5-3-2-4-8(9)6-10(12)11/h2-7H,1H3/q+1
InChIKeyNTNRJVPOOWJUKC-UHFFFAOYSA-N
XLogP2.32
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.64
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylisoquinolin-2-ium chloride
CID 44890141
3-ethenyl-2-methylbenzo[g]isoquinolin-2-ium
CID 102026443
4,5-dimethylphenanthridin-5-ium;ethane
CID 142008491
5-chlorobenzo[b]carbazole
CID 139496406
5,12-dichlorotetracene
CID 87498157
anthracene;1,2,3,4-tetrachloronaphthalene
CID 174900064
2-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)ethanol
CID 102026442
anthracene;ethane;naphthalene
CID 159079166
ethane;pentacene
CID 91470616
3-bromo-2-chloro-1-methylquinolin-1-ium
CID 51051371
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
anthracene;silane
CID 131739126

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methylisoquinolin-2-ium?
The IUPAC name of 3-chloro-2-methylisoquinolin-2-ium (CID 5188840) is 3-chloro-2-methylisoquinolin-2-ium.
What is the SMILES notation for 3-chloro-2-methylisoquinolin-2-ium?
The canonical SMILES for 3-chloro-2-methylisoquinolin-2-ium is C[n+]1cc2ccccc2cc1Cl.
What is the InChIKey of 3-chloro-2-methylisoquinolin-2-ium?
The InChIKey is NTNRJVPOOWJUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN/c1-12-7-9-5-3-2-4-8(9)6-10(12)11/h2-7H,1H3/q+1.
What are the key properties of 3-chloro-2-methylisoquinolin-2-ium?
3-chloro-2-methylisoquinolin-2-ium has a molecular weight of 178.64 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methylisoquinolin-2-ium is sourced from PubChem (CID 5188840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).