2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide

C12H12BrNO2 — CID 126572963

IUPAC2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide
SMILESCc1cc[n+](CC(=O)O)c2ccccc12.[Br-]
InChIInChI=1S/C12H11NO2.BrH/c1-9-6-7-13(8-12(14)15)11-5-3-2-4-10(9)11;/h2-7H,8H2,1H3;1H
InChIKeyZEWYRGDSQSTMQA-UHFFFAOYSA-N
MW282.14 g/mol
LogP-1.48
Rot. Bonds2

About 2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide

2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide (PubChem CID 126572963) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide.

Molecular Properties

Compound Name2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide
PubChem CID126572963
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide
SMILESCc1cc[n+](CC(=O)O)c2ccccc12.[Br-]
InChIInChI=1S/C12H11NO2.BrH/c1-9-6-7-13(8-12(14)15)11-5-3-2-4-10(9)11;/h2-7H,8H2,1H3;1H
InChIKeyZEWYRGDSQSTMQA-UHFFFAOYSA-N
XLogP-1.48
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylquinolin-1-ium-1-yl)acetic acid
CID 20566432
3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid
CID 118032991
2-(4-methylquinolin-1-ium-1-yl)acetamide
CID 3277124
6-(4-methylquinolin-1-ium-1-yl)hexanoic acid iodide
CID 67262652
1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958172
2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone
CID 4592778
4-methyl-1-[6-(4-methylquinolin-1-ium-1-yl)hexyl]quinolin-1-ium dibromide
CID 51063224
4-methyl-1-[4-(4-methylquinolin-1-ium-1-yl)butyl]quinolin-1-ium
CID 3093348
(2R)-3-(4-methylquinolin-1-ium-1-yl)propane-1,2-diol bromide
CID 46223673
4-methyl-1-pentylquinolin-1-ium
CID 86110329
3-(4-methylquinolin-1-ium-1-yl)propan-1-amine
CID 59274376
1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol
CID 12991984

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide?
The IUPAC name of 2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide (CID 126572963) is 2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide.
What is the SMILES notation for 2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide?
The canonical SMILES for 2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide is Cc1cc[n+](CC(=O)O)c2ccccc12.[Br-].
What is the InChIKey of 2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide?
The InChIKey is ZEWYRGDSQSTMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2.BrH/c1-9-6-7-13(8-12(14)15)11-5-3-2-4-10(9)11;/h2-7H,8H2,1H3;1H.
What are the key properties of 2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide?
2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide has a molecular weight of 282.14 g/mol, XLogP of -1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide is sourced from PubChem (CID 126572963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).