ethyl 4-methylquinolizin-5-ium-1-carboxylate bromide

C13H14BrNO2 — CID 15669498

IUPACethyl 4-methylquinolizin-5-ium-1-carboxylate bromide
SMILESCCOC(=O)c1ccc(C)[n+]2ccccc12.[Br-]
InChIInChI=1S/C13H14NO2.BrH/c1-3-16-13(15)11-8-7-10(2)14-9-5-4-6-12(11)14;/h4-9H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyFOAVUENGJAOTSU-UHFFFAOYSA-M
MW296.16 g/mol
LogP-1.09
Rot. Bonds2

About ethyl 4-methylquinolizin-5-ium-1-carboxylate bromide

ethyl 4-methylquinolizin-5-ium-1-carboxylate bromide (PubChem CID 15669498) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 4-methylquinolizin-5-ium-1-carboxylate bromide.

Molecular Properties

Compound Nameethyl 4-methylquinolizin-5-ium-1-carboxylate bromide
PubChem CID15669498
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Nameethyl 4-methylquinolizin-5-ium-1-carboxylate bromide
SMILESCCOC(=O)c1ccc(C)[n+]2ccccc12.[Br-]
InChIInChI=1S/C13H14NO2.BrH/c1-3-16-13(15)11-8-7-10(2)14-9-5-4-6-12(11)14;/h4-9H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyFOAVUENGJAOTSU-UHFFFAOYSA-M
XLogP-1.09
TPSA30.40 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 ≤ 5-1.09
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

2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
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CID 89246806
CID 89246806
ethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide
CID 126959360
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate
CID 13351919
ethyl 1-oxidoquinolin-1-ium-5-carboxylate
CID 102543972
ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate
CID 10512902
ethyl 2-(N'-hydroxycarbamimidoyl)benzoate
CID 86745772

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylquinolizin-5-ium-1-carboxylate bromide?
The IUPAC name of ethyl 4-methylquinolizin-5-ium-1-carboxylate bromide (CID 15669498) is ethyl 4-methylquinolizin-5-ium-1-carboxylate bromide.
What is the SMILES notation for ethyl 4-methylquinolizin-5-ium-1-carboxylate bromide?
The canonical SMILES for ethyl 4-methylquinolizin-5-ium-1-carboxylate bromide is CCOC(=O)c1ccc(C)[n+]2ccccc12.[Br-].
What is the InChIKey of ethyl 4-methylquinolizin-5-ium-1-carboxylate bromide?
The InChIKey is FOAVUENGJAOTSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14NO2.BrH/c1-3-16-13(15)11-8-7-10(2)14-9-5-4-6-12(11)14;/h4-9H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 4-methylquinolizin-5-ium-1-carboxylate bromide?
ethyl 4-methylquinolizin-5-ium-1-carboxylate bromide has a molecular weight of 296.16 g/mol, XLogP of -1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylquinolizin-5-ium-1-carboxylate bromide is sourced from PubChem (CID 15669498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).