ethyl 2-isoquinolin-2-ium-2-ylacetate bromide

C13H14BrNO2 — CID 3082124

IUPACethyl 2-isoquinolin-2-ium-2-ylacetate bromide
SMILESCCOC(=O)C[n+]1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C13H14NO2.BrH/c1-2-16-13(15)10-14-8-7-11-5-3-4-6-12(11)9-14;/h3-9H,2,10H2,1H3;1H/q+1;/p-1
InChIKeyYTPLJUZIOGNPTJ-UHFFFAOYSA-M
MW296.16 g/mol
LogP-1.31
Rot. Bonds3

About ethyl 2-isoquinolin-2-ium-2-ylacetate bromide

ethyl 2-isoquinolin-2-ium-2-ylacetate bromide (PubChem CID 3082124) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 2-isoquinolin-2-ium-2-ylacetate bromide.

Molecular Properties

Compound Nameethyl 2-isoquinolin-2-ium-2-ylacetate bromide
PubChem CID3082124
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Nameethyl 2-isoquinolin-2-ium-2-ylacetate bromide
SMILESCCOC(=O)C[n+]1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C13H14NO2.BrH/c1-2-16-13(15)10-14-8-7-11-5-3-4-6-12(11)9-14;/h3-9H,2,10H2,1H3;1H/q+1;/p-1
InChIKeyYTPLJUZIOGNPTJ-UHFFFAOYSA-M
XLogP-1.31
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 5-1.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Lauryl Isoquinolinium Bromide
CID 7132
N-Methylisoquinolinium iodide
CID 19850
Methyl 2-quinolin-1-ium-1-ylacetate chloride
CID 16196807
Ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate bromide
CID 15945028
2-Tetradecylisoquinolin-2-ium bromide
CID 67228942
2-Hexadecylisoquinolin-2-ium bromide
CID 67316795
2-Decylisoquinolin-2-ium bromide
CID 68613957
2-Propylisoquinolinium bromide
CID 12957546
ethyl 2-[4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium-1-yl]acetate bromide
CID 13972310
Ethyl 2-(1-benzylisoquinolin-2-ium-2-yl)acetate chloride
CID 15945027
2-Phenanthridin-5-ium-5-ylethyl acetate bromide
CID 85914676
2-Benzo[f]quinolin-4-ium-4-ylethyl acetate bromide
CID 85914694

Frequently Asked Questions

What is the IUPAC name of ethyl 2-isoquinolin-2-ium-2-ylacetate bromide?
The IUPAC name of ethyl 2-isoquinolin-2-ium-2-ylacetate bromide (CID 3082124) is ethyl 2-isoquinolin-2-ium-2-ylacetate bromide.
What is the SMILES notation for ethyl 2-isoquinolin-2-ium-2-ylacetate bromide?
The canonical SMILES for ethyl 2-isoquinolin-2-ium-2-ylacetate bromide is CCOC(=O)C[n+]1ccc2ccccc2c1.[Br-].
What is the InChIKey of ethyl 2-isoquinolin-2-ium-2-ylacetate bromide?
The InChIKey is YTPLJUZIOGNPTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14NO2.BrH/c1-2-16-13(15)10-14-8-7-11-5-3-4-6-12(11)9-14;/h3-9H,2,10H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-isoquinolin-2-ium-2-ylacetate bromide?
ethyl 2-isoquinolin-2-ium-2-ylacetate bromide has a molecular weight of 296.16 g/mol, XLogP of -1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isoquinolin-2-ium-2-ylacetate bromide is sourced from PubChem (CID 3082124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).