ethyl 1-methylquinolin-1-ium-2-carboxylate bromide

C13H14BrNO2 — CID 44887632

IUPACethyl 1-methylquinolin-1-ium-2-carboxylate bromide
SMILESCCOC(=O)c1ccc2ccccc2[n+]1C.[Br-]
InChIInChI=1S/C13H14NO2.BrH/c1-3-16-13(15)12-9-8-10-6-4-5-7-11(10)14(12)2;/h4-9H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyACSKFFJEJZEDRD-UHFFFAOYSA-M
MW296.16 g/mol
LogP-1.15
Rot. Bonds2

About ethyl 1-methylquinolin-1-ium-2-carboxylate bromide

ethyl 1-methylquinolin-1-ium-2-carboxylate bromide (PubChem CID 44887632) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 1-methylquinolin-1-ium-2-carboxylate bromide.

Molecular Properties

Compound Nameethyl 1-methylquinolin-1-ium-2-carboxylate bromide
PubChem CID44887632
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Nameethyl 1-methylquinolin-1-ium-2-carboxylate bromide
SMILESCCOC(=O)c1ccc2ccccc2[n+]1C.[Br-]
InChIInChI=1S/C13H14NO2.BrH/c1-3-16-13(15)12-9-8-10-6-4-5-7-11(10)14(12)2;/h4-9H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyACSKFFJEJZEDRD-UHFFFAOYSA-M
XLogP-1.15
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 5-1.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate
CID 13351919
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
ethyl 4-methylquinolizin-5-ium-1-carboxylate bromide
CID 15669498
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl acetate;phenanthrene
CID 160726264
ethyl chrysene-1-carboxylate
CID 86251232
ethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate
CID 138973362
ethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 588623
ethyl 4-aminobenzoate
CID 2337
CID 158970570
CID 158970570
ethyl 4-phenylsulfanylbenzoate
CID 15573904
ethyl 1-methyl-4H-pyrazolo[1,5-a]indol-1-ium-2-carboxylate
CID 10548517

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methylquinolin-1-ium-2-carboxylate bromide?
The IUPAC name of ethyl 1-methylquinolin-1-ium-2-carboxylate bromide (CID 44887632) is ethyl 1-methylquinolin-1-ium-2-carboxylate bromide.
What is the SMILES notation for ethyl 1-methylquinolin-1-ium-2-carboxylate bromide?
The canonical SMILES for ethyl 1-methylquinolin-1-ium-2-carboxylate bromide is CCOC(=O)c1ccc2ccccc2[n+]1C.[Br-].
What is the InChIKey of ethyl 1-methylquinolin-1-ium-2-carboxylate bromide?
The InChIKey is ACSKFFJEJZEDRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14NO2.BrH/c1-3-16-13(15)12-9-8-10-6-4-5-7-11(10)14(12)2;/h4-9H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 1-methylquinolin-1-ium-2-carboxylate bromide?
ethyl 1-methylquinolin-1-ium-2-carboxylate bromide has a molecular weight of 296.16 g/mol, XLogP of -1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methylquinolin-1-ium-2-carboxylate bromide is sourced from PubChem (CID 44887632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).