3-bromo-2-chloro-1-methylquinolin-1-ium

C10H8BrClN+ — CID 51051371

IUPAC3-bromo-2-chloro-1-methylquinolin-1-ium
SMILESC[n+]1c(Cl)c(Br)cc2ccccc21
InChIInChI=1S/C10H8BrClN/c1-13-9-5-3-2-4-7(9)6-8(11)10(13)12/h2-6H,1H3/q+1
InChIKeyBGASTAOGVHAAKC-UHFFFAOYSA-N
MW257.54 g/mol
LogP3.08
Rot. Bonds

About 3-bromo-2-chloro-1-methylquinolin-1-ium

3-bromo-2-chloro-1-methylquinolin-1-ium (PubChem CID 51051371) has the molecular formula C10H8BrClN+ and a molecular weight of 257.54 g/mol. Its IUPAC name is 3-bromo-2-chloro-1-methylquinolin-1-ium.

Molecular Properties

Compound Name3-bromo-2-chloro-1-methylquinolin-1-ium
PubChem CID51051371
Molecular FormulaC10H8BrClN+
Molecular Weight257.54 g/mol
Exact Mass255.95
IUPAC Name3-bromo-2-chloro-1-methylquinolin-1-ium
SMILESC[n+]1c(Cl)c(Br)cc2ccccc21
InChIInChI=1S/C10H8BrClN/c1-13-9-5-3-2-4-7(9)6-8(11)10(13)12/h2-6H,1H3/q+1
InChIKeyBGASTAOGVHAAKC-UHFFFAOYSA-N
XLogP3.08
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.54
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trimethylquinolin-1-ium chloride
CID 134987005
2,10-dimethylacridin-10-ium
CID 25896
7-chloro-5-methyl-10H-indolo[3,2-b]quinolin-5-ium iodide
CID 53325746
3-chloro-2-methylisoquinolin-2-ium
CID 5188840
5,6-dimethylindolo[2,3-b]quinolin-5-ium
CID 2750305
2,6-dichloro-1-methylquinolin-1-ium
CID 22263312
1-methylquinolin-1-ium-3-thiol
CID 23422217
10-propan-2-ylacridin-10-ium
CID 101440636
2-anthracen-9-yl-1-methylquinolin-1-ium
CID 141313920
1-methylquinolin-1-ium-2-carbaldehyde
CID 14454052
3-bromo-2-chlorophenanthrene
CID 166845355
2-anthracen-9-yl-1-methylquinolin-1-ium bromide
CID 141313919

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-1-methylquinolin-1-ium?
The IUPAC name of 3-bromo-2-chloro-1-methylquinolin-1-ium (CID 51051371) is 3-bromo-2-chloro-1-methylquinolin-1-ium.
What is the SMILES notation for 3-bromo-2-chloro-1-methylquinolin-1-ium?
The canonical SMILES for 3-bromo-2-chloro-1-methylquinolin-1-ium is C[n+]1c(Cl)c(Br)cc2ccccc21.
What is the InChIKey of 3-bromo-2-chloro-1-methylquinolin-1-ium?
The InChIKey is BGASTAOGVHAAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN/c1-13-9-5-3-2-4-7(9)6-8(11)10(13)12/h2-6H,1H3/q+1.
What are the key properties of 3-bromo-2-chloro-1-methylquinolin-1-ium?
3-bromo-2-chloro-1-methylquinolin-1-ium has a molecular weight of 257.54 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-1-methylquinolin-1-ium is sourced from PubChem (CID 51051371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).